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}

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@article{Kim2018FerroelectricSplitting,
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AUTHOR = {Kim, Sangmo and Nguyen, Nguyen Thi and Bark, Chung Wung},
JOURNAL = {Applied Sciences},
VOLUME = {8},
YEAR = {2018},
NUMBER = {9},
pages = {1526},
URL = {https://www.mdpi.com/2076-3417/8/9/1526},
ISSN = {2076-3417},
ABSTRACT = {Over the past few decades, solar water splitting has evolved into one of the most promising techniques for harvesting hydrogen using solar energy. Despite the high potential of this process for hydrogen production, many research groups have encountered significant challenges in the quest to achieve a high solar-to-hydrogen conversion efficiency. Recently, ferroelectric materials have attracted much attention as promising candidate materials for water splitting. These materials are among the best candidates for achieving water oxidation using solar energy. Moreover, their characteristics are changeable by atom substitute doping or the fabrication of a new complex structure. In this review, we describe solar water splitting technology via the solar-to-hydrogen conversion process. We will examine the challenges associated with this technology whereby ferroelectric materials are exploited to achieve a high solar-to-hydrogen conversion efficiency.},
DOI = {10.3390/app8091526}
}

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    author = {Aq{\"{u}}icultura, Programa D E Pós-graduação E M and Donalek, Julie G and Soldwisch, Sandie and Coes{\~{a}}o, Elementos D E and Moreira, Marco Antonio and Fernandes, Roberto Fabiano and Federal, Universidade and Catarina, De Santa E Santa and Gerais, Dados and Silva, SC da and Learning, Be The and Baxto, Welinton and Carneiro, Vânia Lúcia Quintão and Karakose, Mehmet and Lima, Rebeca Fernandes Ferreira and Morais, Normanda Araujo de and Bibliogr{\'{a}}fico, Gerenciador and Vlachopoulos, Panos and Jan, Shazia K. and Lockyer, Lori and Shah, Raj Kapur and Barkas, Linda Anne and Kocdar, Serpil and Karadeniz, Abdulkadir and Goksel, Nil and Lenardt, Maria Helena and Matassoli, Roberta and Flach, Duran and Techio, Leila Regina and Pillon, Ana Elisa and Pinto, Juliana Martins and Neri, Anita Liberalesso and Pillon, Ana Elisa and Techio, Leila Regina and Baldessar, Maria José and Federal, Universidade and Catarina, De Santa E Santa and Ppgegc, Conhecimento and Eck, Nees Jan Van and Waltman, Ludo and Lewis, Marianne W. and Grimes, Andrew J. and Ppgegc, Conhecimento and Federal, Universidade and Catarina, De Santa E Santa and Universit, Biblioteca and Itens, Principais and Revis, Relatar and Uma, Prisma and I, Eduardo Guedes and I, Antonio Egidio Nardi and Melo, Flávia and Leite, Campos and Ii, Sergio Machado and Lucia, Anna and I, Spear King and Souza, MV de Márcio Vieira Marcela Tavares De Márcio Viera De Vieira de and Dias, Michelly and Carvalho, Rachel De and Costello, Eamon and Brown, Mark and Nic, Mairéad and Mhich{\'{i}}l, Giolla and Zhang, Jingjing and Donenberg, Jennifer Glenna and Fetters, Linda and Johnson, Robert and Evans, Jenna M and Brown, Adalsteinn and Baker, G Ross and Moyson, Stéphane and Raaphorst, Nadine and Groeneveld, Sandra and Walle, Steven Van De and Andrea, Profa and Steil, Valéria and Lucia, Jane and Santos, Silva and Tabajara, Cleverson and Missen, Karen and Mckenna, Lisa and Beauchamp, Alison and Doolen, Jessica and Nicholls, Rachel and Perry, Lin and Duffield, Christine and Gallagher, Robyn and Pierce, Heather and Tong, Allison and Flemming, Kate and McInnes, Elizabeth and Oliver, Sandy and Craig, Jonathan and Reierson Draugalis, Jolaine and Coons, Stephen Joel and Plaza, Cecilia M and Whetten, D. a. and Webster, Jane and Watson, Richard T and Tharyan, Prathap and Harden, Angela and Thomas, James and Cargo, Margaret and Harris, Janet and Pantoja, Tomas and Flemming, Kate and Booth, Andrew and Garside, Ruth and Hannes, Karin and Noyes, Jane and Siddaway, Andy P. and Wood, Alex M. and Hedges, Larry V. and Cleyle, S. and Booth, Andrew and Stela, Grupo and Maia, Flavia and Corporativo, Portal and Cooke, Alison and Smith, David E Debbie and Booth, Andrew and Esper, Aulina Judith Folle and Pesquisa, Tipos D E and Produz, D E Base and Produz, D E Base and Produz, Q U E and Avan{\c{c}}ados, Estudos and Wainer, Jacques and Novoa Barsottini, Claudia G. and Lacerda, Danilo and Magalh{\~{a}}es de Marco, Leandro Rodrigues and Freitas, Ricardo and Personalidade, De and Em, Programa D E Pós-graduação and Te{\'{o}}ricos, Princípios and Da, Básicos and M{\'{i}}dia, Área D E and Conhecimento, D O and Kirchof, Edgar Roberto and Gaylarde, Christine Claire and Sousa, Richard Perassi Luiz de and Federal, Universidade and Catarina, De Santa E Santa and Pavanati, Iandra and Federal, Universidade and Catarina, De Santa E Santa and Federal, Universidade and Catarina, De Santa E Santa and Educa{\c{c}}{\~{a}}o, U M A and Rede, E M and Perassi, Richard and Sousa, Luiz De and Rodrigues, Thiago Meneghel and Campus, Ufsc and Lacerda, Mário Roberto Miranda and Rissi, Maurício and Nakayama, Marina Keiko and Spanhol, Fernando José and Fialho, Francisco Antonio Pereira and Pacheco, Andressa Sasaki Vasques and Silva, Andreza Regina Lopes da and Druziani, Cássio Frederico Moreira and Motter, Rose Maria Belim and Catapan, Araci Hack and Spanhol, Fernando José and Giglio, Kamil and Perassi, Richard and Silva, SC da and 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and Hirschheim, Rudy and Creswell, John W. and Federal, Governo and Oliveira, Maxwell Ferreira de and Cechinel, Cristian and Todavia, I and M{\'{a}}rcio, Prof and Souza, Vieira De and Gon{\c{c}}alves, Prof Alexandre L and Universidade, Associacao and Rede, E M and Teixeira, Clarissa Stefani Sttefani and Souza, MV de Márcio Vieira Marcela Tavares De Márcio Viera De Vieira de and Rosa, Luziana Quadros da and Dark, Going and Farbiarz, Jackeline Lima and Farbiarz, Alexandre and Hemais, Barbara Jane Wilcox and Circular, Segunda and Escolar, Psicologia and Navarro, Aidil Soares and Access, Open and Federal, Universidade and Catarina, De Santa E Santa and Federal, Blico and Deliberativos, O S and Campus, Centrais and Cep, Trindade and Telefones, S C and Universit, Campus and Cep, Trindade and Telefone, S C and Tomitch, Maria Braga and Mays, Nicholas and Pope, Catherine and {CASP} and Alves, Guilherme and Marim, Maria Izabel and Duarte, Pita and Freitas, Nemésio and Filho, Duarte and Campbell, R. and Pound, P. and Morgan, M. and Daker-White, G. and Britten, N. and Pill, R. and Yardley, L. and Pope, Catherine and Donovan, J. and Watanuki, Hugo Martinelli and Nadae, Jeniffer de and Carvalho, Marly Monteiro de and Moraes, Renato de Oliveira and Domain, Topic and Occupation, Credentials and Experience, Gender and Method, Sampling and Setting, Non-participation Setting and Data, Duration and No, Item and Questions, Guide and Reported, Description and No, Page and Barnett-Page, Elaine and Thomas, James and {Cochrane Community} and Krenkel, Scheila and Mor{\'{e}}, Carmen Leontina Ojeda Ocampo and Correia, Filipa and Santos, Catarina and Quaresma, Cláudia and Fonseca, Maria and Flach, R. M. D. and Deslandes, S. F. and Casas, ALL and Pinheiro, WM and Isaac, Osama and Aldholay, Adnan and Abdullah, Zaini and Ramayah, T. and Tabajara, Cleverson and Ppgegc, Conhecimento and Ensino, Plano D E and Steil, Andrea Valéria and Farias, Giovanni Ferreira De and Jenkins, Henry and Green, Joshua and Ford, Sam and Gnigler, Lucas Miguel and Anderson, Chris and Bianchi, Ana Maria and Economia, Guia D E and Nunes, Lucyene Lopes da Silva Todesco and Rosa, Luziana Quadros da and Souza, MV de Márcio Vieira Marcela Tavares De Márcio Viera De Vieira de and Spanhol, Fernando José and Jornal{\'{i}}sticos, G P Gêneros and Wen, Hua and Wen, Hua and Hubbard, Jeffrey M and Hubbard, Jeffrey M and Rakela, Benjamin and Rakela, Benjamin and Linhoff, Michael W and Linhoff, Michael W and Mandel, Gail and Mandel, Gail and Brehm, Paul and Brehm, Paul and Steinert, Monica Érika Pardin and De Barros, Marcelo Paes and Pereira, Mirtes Campos and Valente, Armando and Pedro Schiehl, Edson and Gasparini, Isabela and Ivan Schneider, Elton and Renate Frose Suhr, Inge and Marise, Juliane and Pereira Castanheira –, Nelson and Inovadora Educa{\c{c}}{\~{a}}o Superior, Experiência and Brynjolfsson, Erik and Sloan, Da and Oahl, A and Martin, Timothy and Belhot, Renato Vairo and Okada, Alexandra and Deliddo, Anna and Profundas, A S and Educa, N A and Advogados, Costa and Presencial, Prova and Demanda, Sob and Rabelo, Por Raphael and Complementares, Critérios and Net, Carlos Demantova and Maryjulianolong, Rose and Teixeira, Clarissa Stefani Sttefani and Cristina, Ana and Fialho, Francisco Antonio Pereira and Abel, Mara and Sandro,  and Fiorini, Rama and Resumo,  and Morgan, Gareth and Hansen, Morten T and Nohria, Nitin and Tierney, Thomas and Presencial, Prova and Morgan, Gareth and Smircich, Linda and Nigu{\'{e}}m, João and Overview, An and Process, Writing and Morgan, Gareth and Kneller, George F. and Morgan, Gareth and Kiriachek, Soraya Gabriela and Carvalho, Lucas and Azevedo, Basilio De and Lambais, Marcio Rodrigues and Botelho, Louise Lira Roedel and Cunha, Cristiano Castro de Almeida and Macedo, Marcelo and LOHSE, E. ALAN and Lgr, Cristiano Cunha and BartN.Green, DC, MSEd, DACBSPa, ClaireD.Johnson, DC, MSEd, DACBSPb, AlanAdams, DC, MS, MSEd, DACBN and Pereira, Larissa Espíndola Machado and Azevedo, F and Bryman, Alan and Bell, Emma and Rf, Sampaio and Mancini Mc, E and Robin, Whittemore and Kathleen, Knafl and Creswell, John W. and S{\'{i}}ndico, Sérgio Ricardo F and Baseada, Medicina and Evid{\^{e}}ncias, E M and Informa{\c{c}}{\~{a}}o, Fontes D E and Mbe, E M and Em, Busca and Randolph, Justus J and One, Part and Creswell, John W. and Green, Bartn and Johnson, Claired and Whittemore, Robin and Merriam, Sharan B. and Cunha, Prof Cristiano J C A and Bash, Eleanor and TRIVI{\~{N}}OS, A. N. S. and Maxwell, Joseph and Chettiparamb, Angelique and Creswell, John W. and Partir, Teorias A and Paradigmas, D E Multiplos and Lewis, Marianne W. and Grimes, Andrew J. and Bruun, Henrik and Hukkinen, Janne and Huutoniemi, Katri and Klein, Julie Thompson and Lewis, Marianne W. and Grimes, Andrew J. and Vanlente, H. and Hessels, Laurens K. and Torraco, Richard J. and Pesquisa, Métodos De and Eales, S. A. and Wynn-Williams, C. G. and Duncan, W. D. and Sommerman, Américo and Hessels, Laurens K. and van Lente, Harro and Zoltowski, Ana Paula Couto and Costa, Angelo Brandelli and Teixeira, Marco Antônio Pereira and Koller, Silvia Helena and de la Cuesta-Benjumea, Carmen and Henriques, Maria Adriana and Abad-Corpa, Eva and Roe, Brenda and Orts-Cort{\'{e}}s, María Isabel and Lid{\'{o}}n-Cerezuela, Beatriz and Avenda{\~{n}}o-C{\'{e}}spedes, Almudena and Oliver-Carbonell, José Luís and S{\'{a}}nchez-Ardila, Carmen and Hovey, Susan and Dyck, Mary J. and Reese, Cynthia and Kim, Myoung Jin and Cient{\'{i}}fico, Painel and Mestrado, E G C and Pachecoroberto, Roberto C S and Relato, E G C and Pacheco, Prof Roberto C S and Pacheco, Roberto C S and Selig Francisco Fialho Gregorio Varvakis Roberto Pacheco Loja, Paulo and Pacheco, Roberto C S and Ensino, Plano D E and Egc, D Isciplina and Semin{\'{a}}rio, M E and Taylor, S. J. and Bogdan, R. and عامر, د. وفاء محروس and Prl, Biil and Romes{\'{i}}n, Humberto Maturana and Garc{\'{i}}a, Francisco J Varela and Караштин, А.Н. and Шлюгаев, Ю.В. and Гуревич, А.В. and Duque-escobar, Por Gonzalo and Караштин, А.Н. and Шлюгаев, Ю.В. and Гуревич, А.В. and {مختاري، پونه. شجاعي، معصومه. دانا، امير} and عامر, د. وفاء محروس and Geometry, Riemannian and Analysis, Geometric and Federaci{\'{o}}n, Diario oficial de la and Geometry, Riemannian and Analysis, Geometric and Caldas, Miguel P. and {others} and عامر, د. وفاء محروس and Cupani, Alberto and Geral, Pesquisa and Boaden, Elizabeth Ellen and Arsyad, Lincolin and Sodiq, Amirus and Geometry, Riemannian and Analysis, Geometric and عامر, د. وفاء محروس and Pillon, Ana Elisa and Techio, Leila Regina and عامر, د. وفاء محروس and Pereira, Larissa Espíndola Machado and Neri, Professores and Varvakis, Gregório and Smith, David E Debbie and Frank, Jeremy and Cushing, William and Neri, Professores and Varvakis, Gregório and Presencial, Prova and عامر, د. وفاء محروس and Geometry, Riemannian and Analysis, Geometric and عامر, د. وفاء محروس and {Heewon Chang} and {Carolyn} and Adams, Tony E and Bochner, Arthur P and Kim, Paul and Sorcar, Piya and Um, Sujung and Chung, Heedoo and Lee, Young Sung and van Schaik, Paul and Cheng, Yuh-Ming and Chen, Lih-Shyang and Huang, Hui-Chung and Weng, Sheng-Feng and Chen, Yong-Guo and Lin, Chyi-Her and Khatony, Alireza and Nayery, Nahid Dehghan and Ahmadi, Fazlolaah and Haghani, Hamid and Vehvilainen-Julkunen, Katri and Jose Perona, Juan},
    number = {1},
    pages = {43},
    volume = {العدد الحا},
    url = {https://repositorio.ufsc.br/bitstream/handle/123456789/186602/PPAU0156-D.pdf?sequence=-1&isAllowed=y%0Ahttp://journal.stainkudus.ac.id/index.php/equilibrium/article/view/1268/1127%0Ahttp://www.scielo.br/pdf/rae/v45n1/v45n1a08%0Ahttp://dx.doi.org/10.1016/j},
    isbn = {9783540773405},
    doi = {10.1017/CBO9781107415324.004},
    issn = {1098-6596},
    pmid = {25246403},
    arxivId = {arXiv:1011.1669v3},
    keywords = {-Mobile learning, 0 positivismo e uma, 05, 1994, 2, 222, 45, 72, Administra{\c{c}}{\~{a}}o Universit{\'{a}}ria. Administra{\c{c}}{\~{a}}o P{\'{u}}blica, Age Factors, Ageism, Aging, And adolescent, Attendance, Attitude, Attitude of Health Personnel, Belo Horizonte, Blackboard, Blackboard clicks, Blackboard hits, CEP 30380-530, Characteristics and Requirements, Cochrane collaboration, Commons, Communication, Competence, Computer Science, Correspond{\^{e}}ncia para: Rosana F Sampaio, Design thinking, E-learning technology, Education, Education Lifeloop Management, Educational Modeling, Empirical evaluation, Engagement, Europe, Evidence-based practice, Experienced nurse, Experimentation, Flow, Framework Conceitual, Front End da Inova{\c{c}}{\~{a}}o, Garrard, Hardware in the Loop Education, Health personnel, Heterogeneity, Higher Education, Higher education, Human in the Loop Education, Humans, Identifica{\c{c}}{\~{a}}o de Oportunidades, Implementation research, Information commons, Inova{\c{c}}{\~{a}}o, Inta, Intellectual capital, Jung, Knowledge management, Librarianship, Lincolin Arsyad, Literature review, Luxemburgo, MG-Brasil, MOOC, MSN research, Methodology, Mixed methods research, Mode 2, New nursing graduates, Nursing, Nursing Methodology Research, Nursing Methodology Research: organization {\&} admin, Organizational Objectives, Organizational knowledge, PRISMA, Paulo Freire, Performance, Philosophy, Piaget, Process evaluations, Qualitative Research, Qualitative approach, Qualitative evidence synthesis, Qualitative health research, Qualitative research, Quantitative approach, Relevance, Reporting, Research, Research Design, Research Meth- ods, Research Personnel, Research Personnel: psychology, Research approach, Research evaluation, Rotatividade de Pessoal. Turnover. Gest{\~{a}}o de Pesso, Rua Juvenal dos Santos, School of the future, Science, Scientific Methodologies, Social Network Analysis, Software in Loop Education, Standards, Students, Systematic review, Systematic reviews, The qualitative-quantitative distinction, Thematic synthesis, Transdisciplinarity, Twitter, Work-readiness, a, a revis{\~{a}}o sistem{\'{a}}tica, abordagem positivista, abril, abstract, accessibility, afeto negativo, afeto positivo, afins, ageing, akan timbul pertanyaan apakah, alguns tra90s essenciais, ambiente para, amgibuity, and adolescent, andrew j, anti-positivism, aos quais ja nos, applicability of findings to, apto 602, are the, areas of interaction, assinala para 0 positivismo, ation, autoethnography, autom{\'{a}}ticos de controle para, a{\c{c}}{\~{a}}o de um artigo, barriers, base de dados cochrane, bem-estar subjetivo, bibliometric study, bidimensional ou em rede, biology of knowing, blended learning, bllilcllheo1, bloom, build theory, c, caracterizando uma pesquisa de, care giving, car{\'{a}}ter descritiva e aplicada, catarina, child, cient{\'{i}}fico para revistas indexadas, clarke, clustering, co-authorship, co-constructed narratives, cognitive development, cognitive process, college education, com {\^{e}}nfase, communication, community and public health, comunica{\c{c}}{\~{a}}o, conceitos gerais, concept maps, conceptuales, conhecimento, cristiano j, cunha, da filosofia, dan sosial budaya, das linhas do idealismo, de conhecimento, de una manera general, di antara aspek yang, diagramas que indican relaciones, didactics, diet, discussion, distance education, dist{\^{a}}ncia, diversos campos, dr, e representa nele uma, e-learning, economia de energia el{\'{e}}trica, educa{\c{c}}{\~{a}}o, educa{\c{c}}{\~{a}}o em rede, egc510034, eletr{\^{o}}nicos e digitais, em dados qualitativos, em sa{\'{u}}de, em tomo do problema, ementa da disciplina, engenharia e gest{\~{a}}o do, engineering teaching, enhance method-, entre conceptos, epistemology, esta identifica9ao, ethnography, evidence-based nursing, evidence‐based practice, excellence in, executiva do infohab, facebook, facebook abuse, facebook addiction, facilitation, facilitators, falls, filos6fico, folksonomies, fundamental, gait, gait training, gaylarde, gold, google classroom, grimes, guide, has the potential to, health of elderly, health science literature critique, health system, healthy eating, icle, ict, inclusion, informa{\c{c}}{\~{a}}o cient{\'{i}}fica e tecnol{\'{o}}gica, instructional objectives, intangible assets, integrative literature review, integrative research review: synthesis, integrative review, integrative review ⅐ meta-analysis, intellectual capital, intensive, interactions, interactive interviews, international projects, interpersonal, involve technological, iullgu, jika kita menggunakan indikator, kesehatan, knowledge, knowledge management, knowledge society, konsumsi, laclo, lewis, library methods, lications of the academy, licligl1l, literary semiotics, literature, literature review, locomotor, locomotor training, los mapas conceptuales, maio de 2009, mais robus -, marginalization, marianne w, matrix method, meaningful learning, mediadores mec{\^{a}}nicos, medicina baseada em evid{\^{e}}ncias, mela11, meta-analysis, meta-synthesis, metasynthesis, metatriangulation, methodological approach, methodology, methodology research, metodologia para elabora{\c{c}}{\~{a}}o de, ministrada por christine claire, mixed method, mixed methods, mooc, m{\'{i}}dia presencial ou a, m{\'{i}}dias do conhecimento, narrative, narrative ethnographies, networkings, no quadro geral de, nurses, nursing, nursing research, n{\textordmasculine}1, o desenvolvimento dessa metodologia, o entre palabras que, o mapas de conceptos, obesity, odo quantitativo, of finland 8, of research reviews, older people, ological rigor and subsequently, online, ontologies, open and distance learning, organization fit, organizational knowledge, organizational socializat, 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self-paced learning, semantics, sense of community, sering digunakan sebagai indikator, shelter, simulation, situa{\c{c}}{\~{a}}o de rua, so de acesso {\`{a}}, social, social media abuse, social media addiction, social net-, social network analysis, social networking, social networks, socialization tactics, son s{\'{o}}lo, spinal cord injury, standard, stewart, subjetivo, supranational socialization, survey research, systematic review, systematic reviews, systematic reviews and meta-analyses, s{\'{i}}ntese da literatura em, tagging, tas para avalia{\c{c}}{\~{a}}o e, teaching and learning, technology of information and, tecnologias digitais, tendencia dentro do idealismo, tend{\^{e}}ncias tecnol{\'{o}}gicas e pedag{\'{o}}gicas, textos acad{\^{e}}micos, the, the education of tomorrow, the transformations present in, theory, training, twitter, ukuran kesejahteraan adalah pendapatan, umberto eco, unidimensional, universidade federal de santa, usability, usamos para, violence against women, virtual environments, visual deficiency, vis{\~{a}}o de uma editora, vol, weblog, work sites, workplace, y, {\'{e}} uma das t{\'{e}}cnicas, ⅐ metasynthesis ⅐ systematic}
}

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@article{Klein2018ProbingTunnelingb,
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@article{Klein2018ProbingTunnelingc,
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abstract = {Polarization, the dipole moment per unit volume of a material, is one of the basic quantities in physics which is essential to the theory of dielectrics, effective charges in lattice dynamics, piezoelectricity, ferroelectricity and other phenomena. For extended matter such as crystals, however, a theory of polarization formulated directly in terms of the quantum mechanical wavefunction of the electrons has only recently been derived. Quantum mechanics is the problem: because the electrons do not belong to an individual unit cell of a crystal and their density is continuous, there is no way to uniquely “cut” the density and derive the dipole moment of a cell. The new approach consists in relating the change in polarization to the integrated bulk current flowing through the unit cell and quantum mechanics provides the solution: unique expressions for the integrated current in an insulator can be found from a geometric Berry's phase involving integrals over the phases of the electronic wavefunctions. This method has been used to calculate many properties such as effective charges and ferroelectric moments, and also to discover new phenomena such as divergences of effective charges at magnetic phase transitions.}
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    arxivId = {1702.07788},
    keywords = {Dirac fermions, anomalous Hall effect, antiferromagnets, topology}
}

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}

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 author = {Kohn, W. and Sham, L. J.},
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    doi = {10.1103/PhysRevLett.123.217602},
    issn = {10797114},
    keywords = {Condensed Matter - Materials Science}
}

@article{Skowronski2017UnderstandingJunctions,
    title = {{Understanding stability diagram of perpendicular magnetic tunnel junctions}},
    year = {2017},
    journal = {Scientific Reports},
    author = {Skowro{\'{n}}ski, Witold and Czapkiewicz, Maciej and Ziȩtek, Sławomir and Chȩci{\'{n}}ski, Jakub and Frankowski, Marek and Rzeszut, Piotr and Wrona, Jerzy},
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    pages = {3--8},
    volume = {7},
    doi = {10.1038/s41598-017-10706-2},
    issn = {20452322},
    arxivId = {1701.06411}
}

@article{Song2019UnifyingMagnets,
    title = {{Unifying description of competing orders in two-dimensional quantum magnets}},
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    doi = {10.1038/s41467-019-11727-3},
    issn = {20411723},
    arxivId = {1811.11186}
}

@article{Huang2019UnusualSpectroscopy,
    title = {{Unusual Valence State in the Antiperovskites Sr{\$}{\_}3{\$}SnO and Sr{\$}{\_}3{\$}PbO Revealed by X-ray Photoelectron Spectroscopy}},
    year = {2019},
    author = {Huang, D. and Nakamura, H. and K{\"{u}}ster, K. and Yaresko, A. and Samal, D. and Schr{\"{o}}ter, N. B. M. and Strocov, V. N. and Starke, U. and Takagi, H.},
    pages = {1--8},
    url = {http://arxiv.org/abs/1909.12270},
    doi = {10.1103/PhysRevMaterials.3.124203},
    issn = {24759953},
    arxivId = {1909.12270}
}

@article{Huang2019UnusualSpectroscopyb,
    title = {{Unusual Valence State in the Antiperovskites Sr{\$}{\_}3{\$}SnO and Sr{\$}{\_}3{\$}PbO Revealed by X-ray Photoelectron Spectroscopy}},
    year = {2019},
    journal = {Physical Review Materials},
    author = {Huang, D. and Nakamura, H. and K{\"{u}}ster, K. and Yaresko, A. and Samal, D. and Schr{\"{o}}ter, N. B. M. and Strocov, V. N. and Starke, U. and Takagi, H.},
    number = {12},
    pages = {124203},
    volume = {3},
    publisher = {American Physical Society},
    url = {http://arxiv.org/abs/1909.12270},
    doi = {10.1103/PhysRevMaterials.3.124203},
    issn = {24759953},
    arxivId = {1909.12270},
    keywords = {doi:10.1103/PhysRevMaterials.3.124203 url:https://}
}
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}
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@article{Geim2013VanHeterostructures,
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@article{Wang2019VASPKITCode,
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}


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    keywords = {doi:10.1103/RevModPhys.90.015001 url:https://doi.o}
}

@article{Armitage2018WeylSolidsb,
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    author = {Armitage, N. P. and Mele, E. J. and Vishwanath, Ashvin},
    number = {1},
    pages = {15001},
    volume = {90},
    publisher = {American Physical Society},
    url = {https://doi.org/10.1103/RevModPhys.90.015001},
    doi = {10.1103/RevModPhys.90.015001},
    issn = {15390756},
    arxivId = {1705.01111},
    keywords = {doi:10.1103/RevModPhys.90.015001 url:https://doi.o}
}

@article{Armitage2018WeylSolidsc,
    title = {{Weyl and Dirac semimetals in three-dimensional solids}},
    year = {2018},
    journal = {Reviews of Modern Physics},
    author = {Armitage, N. P. and Mele, E. J. and Vishwanath, Ashvin},
    number = {1},
    pages = {15001},
    volume = {90},
    publisher = {American Physical Society},
    url = {https://doi.org/10.1103/RevModPhys.90.015001},
    doi = {10.1103/RevModPhys.90.015001},
    issn = {15390756},
    arxivId = {1705.01111},
    keywords = {doi:10.1103/RevModPhys.90.015001 url:https://doi.o}
}

@article{Wu2019WeylEu5Bi3,
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    issn = {19487185},
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}

@article{Teicher2019WeylMn_3ZnC,
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    year = {2019},
    author = {Teicher, Samuel M. L. and Svenningsson, Ida K. and Schoop, Leslie M. and Seshadri, Ram},
    url = {http://arxiv.org/abs/1910.00184},
    doi = {10.1063/1.5129689},
    issn = {2166532X},
    arxivId = {1910.00184},
    keywords = {first-principles calculations, magnetic phase transi-, magnetostructural coupling, weyl semimetals}
}

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    keywords = {Inverse perovskite compounds, Zintl phase, barium germa-nium oxide, barium silicon oxide}
}

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@article{2019,
    title = {{“ Magnetic , Ferroelectric and Multiferroic Oxynitrides Sb ( Nb , Ta ) O 3-x N x ” Multifunctional Materials and Physics {\ldots}}},
    year = {2019},
    doi = {10.1038/s41467-018-02838}
}

@article{2019b,
    title = {{“ Phonons , Noncollinear Magnetic Ordering , and Weyl States in Antiperovskites Mn 3 AX ” Multifunctional Materials and Physics {\ldots}}},
    year = {2019}
}

@book{Bruce2013NoTitle,
    title = {{済無No Title No Title}},
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    isbn = {9788578110796},
    doi = {10.1017/CBO9781107415324.004},
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    pmid = {25246403},
    arxivId = {arXiv:1011.1669v3},
    keywords = {icle}
}
@article{kato2001,
author = {Kato, Hideki and Kudo, Akihiko},
title = {\href{https://doi.org/10.1021/jp004386b}{Water Splitting into H2 and O2 on Alkali Tantalate Photocatalysts ATaO3 (A = Li, Na, and K)}},
journal = {The Journal of Physical Chemistry B},
volume = {105},
number = {19},
pages = {4285-4292},
year = {2001},
doi = {10.1021/jp004386b}
}
@Article{wang2015,
author ="Wang, Wei and Tadé, Moses O. and Shao, Zongping",
title  ="\href{http://dx.doi.org/10.1039/C5CS00113G}{Research progress of perovskite materials in photocatalysis- and photovoltaics-related energy conversion and environmental treatment}",
journal  ="Chem. Soc. Rev.",
year  ="2015",
volume  ="44",
issue  ="15",
pages  ="5371-5408",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/C5CS00113G"
}
@article{siritanaratkul2011,
author = {Siritanaratkul, Bhavin and Maeda, Kazuhiko and Hisatomi, Takashi and Domen, Kazunari},
title = {\href{https://doi.org/10.1002/cssc.201000207}{Synthesis and Photocatalytic Activity of Perovskite Niobium Oxynitrides with Wide Visible-Light Absorption Bands}},
journal = {ChemSusChem},
volume = {4},
number = {1},
pages = {74-78},
keywords = {energy conversion, niobium, perovskite, photochemistry, water splitting},
doi = {https://doi.org/10.1002/cssc.201000207},
eprint = {https://chemistry-europe.onlinelibrary.wiley.com/doi/pdf/10.1002/cssc.201000207},
abstract = {Abstract Photocatalytic activities of perovskite-type niobium oxynitrides (CaNbO2N, SrNbO2N, BaNbO2N, and LaNbON2) were examined for hydrogen and oxygen evolution from water under visible-light irradiation. These niobium oxynitrides were prepared by heating the corresponding oxide precursors, which were synthesized using the polymerized complex method, for 15 h under a flow of ammonia. They possess visible-light absorption bands between 600–750 nm, depending on the A-site cations in the structures. The oxynitride CaNbO2N, was found to be active for hydrogen and oxygen evolution from methanol and aqueous AgNO3, respectively, even under irradiation by light at long wavelengths (λ<560 nm). The nitridation temperature dependence of CaNbO2N was investigated and 1023 K was found to be the optimal temperature. At lower temperatures, the oxynitride phase is not adequately produced, whereas higher temperatures produce more reduced niobium species (e. g., Nb3+ and Nb4+), which can act as electron-hole recombination centers, resulting in a decrease in activity.},
year = {2011}
}
@article{ZHANG2019,
title = {\href{https://doi.org/10.1016/j.jcat.2019.07.052}{Switching on wide visible light photocatalytic activity over Mg4Ta2O9 by nitrogen doping for water oxidation and reduction}},
journal = {Journal of Catalysis},
volume = {377},
pages = {455-464},
year = {2019},
issn = {0021-9517},
doi = {https://doi.org/10.1016/j.jcat.2019.07.052},
author = {Hong Zhang and Xiaoqin Sun and Yawei Wang and Xiaoxiang Xu},
keywords = {Visible light photocatalyst, MgTaO, Ammonolysis, Water splitting, Photocatalysis}
}
@article{Yang_2015,
	doi = {10.1088/1674-1056/24/12/127702},
	year = 2015,
	month = {dec},
	publisher = {{IOP} Publishing},
	volume = {24},
	number = {12},
	pages = {127702},
	author = {Li-Juan Yang and Ling-Zhi Wu and Shuai Dong},
	title = {\href{httpss://doi.org/10.1088/1674-1056/24/12/127702}{First-principles study of the relaxor ferroelectricity of Ba(Zr, Ti)O3}},
	journal = {Chinese Physics B},
	abstract = {Ba(Zr, Ti)O3 is a lead-free relaxor ferroelectric. Using the first-principles method, the ferroelectric dipole moments for pure BaTiO3 and Ba(Zr, Ti)O3 supercells are studied. All possible ion configurations of BaZr0.5Ti0.5O3 and BaZr0.25Ti0.75O3 are constructed in a 2 × 2 × 2 supercell. For the half-substituted case, divergence of ferroelectric properties is found from these structures, which greatly depends on the arrangements of Ti and Zr ions. Thus our results provide a reasonable explanation to the relaxor behavior of Ba(Zr, Ti)O3. In addition, a model based on the thermal statistics gives the averaged polarization for Ba(Zr, Ti)O3, which depends on the temperature of synthesis. Our result is helpful to understand and tune the relaxor ferroelectricity of lead-free Ba(Zr, Ti)O3.}
}
@Article{Fuertes2015,
author ="Fuertes, Amparo",
title  ="\href{https://doi.org/10.1039/C5MH00046G}{Metal oxynitrides as emerging materials with photocatalytic and electronic properties}",
journal  ="Mater. Horiz.",
year  ="2015",
volume  ="2",
issue  ="5",
pages  ="453-461",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/C5MH00046G",
abstract  ="Oxynitrides of transition metals{,} alkaline earth metals and rare earth metals are intensively investigated as a group of materials to expand and tune the properties of oxides. The differences in polarizability{,} electronegativity and anion charge of nitrogen and oxygen induce changes in the physical and chemical properties of oxides by nitrogen introduction. The effects on properties arise from the higher covalency of the metal–nitrogen bond and the changes in the energies of electronic levels{,} and are important in slightly doped nitrogen metal oxides as in stoichiometric oxynitrides. More intense recent progress in oxynitride research has been made in some specific fields such as photocatalysis in water splitting and other processes as the observed small band gaps lead to activity in the visible light range. The stabilization of new perovskite oxynitrides{,} with the oxidation states of cations tuned by N/O stoichiometry{,} has led to new magnetic and dielectric materials. The lower electronegativity of nitrogen and larger crystal field splitting induced by N3− shifts the emission wavelengths of phosphors to the red{,} and oxynitridosilicates have been investigated as components of white LEDs."
}
@article{Mann2016,
author = {Mann,Gregory W.  and Lee,Kyuho  and Cococcioni,Matteo  and Smit,Berend  and Neaton,Jeffrey B. },
title = {\href{https://doi.org/10.1063/1.4947240}{First-principles Hubbard U approach for small molecule binding in metal-organic frameworks}},
journal = {The Journal of Chemical Physics},
volume = {144},
number = {17},
pages = {174104},
year = {2016},
doi = {10.1063/1.4947240}
}
@article{Boukhvalov2010,
  title = {\href{http://doi.org/10.1103/PhysRevB.82.245101}{Defects of the crystal structure and Jahn-Teller distortion in ${\text{BiMnO}}_{3}$}},
  author = {Boukhvalov, D. W. and Solovyev, I. V.},
  journal = {Phys. Rev. B},
  volume = {82},
  issue = {24},
  pages = {245101},
  numpages = {7},
  year = {2010},
  month = {Dec},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.82.245101}
}
@article{Ulrich2019,
author = {Ouhbi, Hassan and Aschauer, Ulrich},
title = {\href{https://doi.org/10.1021/acsmaterialslett.9b00088}{Nitrogen Loss and Oxygen Evolution Reaction Activity of Perovskite Oxynitrides}},
journal = {ACS Materials Letters},
volume = {1},
number = {1},
pages = {52-57},
year = {2019},
doi = {10.1021/acsmaterialslett.9b00088},
eprint = {     https://doi.org/10.1021/acsmaterialslett.9b00088
    }
}
@Article{Benedek2015Undestanding,
author ="Benedek, Nicole A. and Rondinelli, James M. and Djani, Hania and Ghosez, Philippe and Lightfoot, Philip",
title  ="\href{http://dx.doi.org/10.1039/C5DT00010F}{Understanding ferroelectricity in layered perovskites: new ideas and insights from theory and experiments}",
journal  ="Dalton Trans.",
year  ="2015",
volume  ="44",
issue  ="23",
pages  ="10543-10558",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/C5DT00010F",
url  =""
}

@article{Togo2015phonopy,
title = {\href{https://doi.org/10.1016/j.scriptamat.2015.07.021}{First principles phonon calculations in materials science}},
journal = {Scripta Materialia},
volume = {108},
pages = {1-5},
year = {2015},
issn = {1359-6462},
author = {Atsushi Togo and Isao Tanaka},
keywords = {First principles phonon calculation, Thermal ellipsoid, Thermal expansion},
abstract = {Phonon plays essential roles in dynamical behaviors and thermal properties, which are central topics in fundamental issues of materials science. The importance of first principles phonon calculations cannot be overly emphasized. Phonopy is an open source code for such calculations launched by the present authors, which has been world-widely used. Here we demonstrate phonon properties with fundamental equations and show examples how the phonon calculations are applied in materials science.}
}

@article{Wang_2010-nac,
	year = 2010,
	month = {apr},
	publisher = {{IOP} Publishing},
	volume = {22},
	number = {20},
	pages = {202201},
	author = {Y Wang and J J Wang and W Y Wang and Z G Mei and S L Shang and L Q Chen and Z K Liu},
	title = {\href{https://doi.org/10.1088/0953-8984/22/20/202201}{A mixed-space approach to first-principles calculations of phonon frequencies for polar materials}},
	journal = {Journal of Physics: Condensed Matter},
	abstract = {We propose a mixed-space approach using the accurate force constants calculated by the direct approach in real space and the dipole–dipole interactions calculated by linear response theory in reciprocal space, making the accurate prediction of phonon frequencies for polar materials possible using the direct approach as well as linear response theory. As examples, by using the present approach, we predict the first-principles phonon properties of the polar materials α-Al2O3, MgO, c-SiC, and h-BN, which are in excellent agreement with available experimental data.}
}

@Article{milic2021Multi,
author ="Milić, Jovana V.",
title  ="\href{http://dx.doi.org/10.1039/D1TC01533H}{Multifunctional layered hybrid perovskites}",
journal  ="J. Mater. Chem. C",
year  ="2021",
pages  ="-",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/D1TC01533H",
abstract  ="Layered hybrid perovskites (LHPs) have recently emerged as attractive materials in optoelectronics{,} particularly due to higher environmental and operational stabilities as compared to their three-dimensional metal-halide perovskite analogues. These materials are based on hybrid halide perovskite layers templated by organic moieties that connect adjacent perovskite slabs. Since the organic systems applied have so far been primarily electronically insulating{,} LHPs feature charge confinement within the inorganic slabs and{,} consquently{,} they behave as quantum wells with unique optoelectronic properties that can be tailored by gradually changing the number of perovskite layers. While such versatile structures have been advantageous{,} they also render the functionality of LHPs highly dependent on their orientation and thus challenging to control{,} often compromising their performances. There has been an effort to overcome this challenge by developing LHPs with enhanced functionality through the introduction of semiconductive organic moieties that are responsive to various stimuli{,} such as electric charge{,} light{,} or pressure{,} as well as by incorporating chiral moieties that further alter their properties. This has set the basis for an emerging class of multifunctional LHPs and this article provides an overview of their developments with a perspective on the use in various technologies in the future."}

@article{Castelli_2013,
	doi = {10.1088/1367-2630/15/10/105026},
	year = 2013,
	month = {oct},
	publisher = {{IOP} Publishing},
	volume = {15},
	number = {10},
	pages = {105026},
	author = {Ivano E Castelli and Juan Mar{\'{\i}}a Garc{\'{\i}}a-Lastra and Falco Hüser and Kristian S Thygesen and Karsten W Jacobsen},
	title = {\href{https://doi.org/10.1088/1367-2630/15/10/105026}{Stability and bandgaps of layered perovskites for one- and two-photon water splitting}},
	journal = {New Journal of Physics},
	abstract = {Direct production of hydrogen from water and sunlight requires stable and abundantly available semiconductors with well positioned band edges relative to the water red-ox potentials. We have used density functional theory (DFT) calculations to investigate 300 oxides and oxynitrides in the Ruddlesden–Popper phase of the layered perovskite structure. Based on screening criteria for the stability, bandgaps and band edge positions, we suggest 20 new materials for the light harvesting photo-electrode of a one-photon water splitting device and 5 anode materials for a two-photon device with silicon as photo-cathode. In addition, we explore a simple rule relating the bandgap of the perovskite to the number of octahedra in the layered structure and the B-metal ion. Finally, the quality of the GLLB-SC potential used to obtain the bandgaps, including the derivative discontinuity, is validated against G0W0@LDA gaps for 20 previously identified oxides and oxynitrides in the cubic perovskite structure.}
}
@article{Tang2020light,
author = {Tang, Ya and Kato, Kosaku and Oshima, Takayoshi and Mogi, Hiroto and Miyoshi, Akinobu and Fujii, Kotaro and Yanagisawa, Kei-ichi and Kimoto, Koji and Yamakata, Akira and Yashima, Masatomo and Maeda, Kazuhiko},
title = {\href{https://doi.org/10.1021/acs.inorgchem.0c01607}{Synthesis of Three-Layer Perovskite Oxynitride K2Ca2Ta3O9N·2H2O and Photocatalytic Activity for H2 Evolution under Visible Light}},
journal = {Inorganic Chemistry},
volume = {59},
number = {15},
pages = {11122-11128},
year = {2020},
doi = {10.1021/acs.inorgchem.0c01607},
    note ={PMID: 32683860},
eprint = {  https://doi.org/10.1021/acs.inorgchem.0c01607}
}
@article{Chick2009analysis,
author = { Chick C.   Wilson },
title = {\href{https://doi.org/10.1080/08893110802564245}{A basic introduction to thermal motions of atoms in crystal structures, the underlying potentials and the physical information available from their analysis}},
journal = {Crystallography Reviews},
volume = {15},
number = {1},
pages = {3-56},
year  = {2009},
publisher = {Taylor & Francis},
doi = {10.1080/08893110802564245},
eprint = { 
        https://doi.org/10.1080/08893110802564245}
}
@article{Muller2009structures,
author = { Peter   Müller },
title = {\href{https://doi.org/10.1080/08893110802547240}{Practical suggestions for better crystal structures}},
journal = {Crystallography Reviews},
volume = {15},
number = {1},
pages = {57-83},
year  = {2009},
publisher = {Taylor & Francis},
doi = {10.1080/08893110802547240},
eprint = {    https://doi.org/10.1080/08893110802547240}
}

@Article{Habgood2011model,
author ="Habgood, Matthew and Grau-Crespo, Ricardo and Price, Sarah L.",
title  ="\href{http://dx.doi.org/10.1039/C1CP20249A}{Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble model}",
journal  ="Phys. Chem. Chem. Phys.",
year  ="2011",
volume  ="13",
issue  ="20",
pages  ="9590-9600",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/C1CP20249A",
abstract  ="Modelling of disorder in organic crystals is highly desirable since it would allow thermodynamic stabilities and other disorder-sensitive properties to be estimated for such systems. Two disordered organic molecular systems are modeled using a symmetry-adapted ensemble approach{,} in which the disordered system is treated as an ensemble of the configurations of a supercell with respect to substitution of one disorder component for another. Computation time is kept manageable by performing calculations only on the symmetrically inequivalent configurations. Calculations are presented on a substitutionally disordered system{,} the dichloro/dibromobenzene solid solution{,} and on an orientationally disordered system{,} eniluracil{,} and the resultant free energies{,} disorder patterns{,} and system properties are discussed. The results are found to be in agreement with experiment{,} when some physically implausible configurations are removed from the ensemble average for eniluracil{,} highlighting the dangers of a completely automated approach to organic crystal thermodynamics which ignores the barriers to equilibration once the crystal has been formed."}

@Article{Cohen1992Oxides,
author ="Cohen, Ronald E.",
title  ="\href{https://doi.org/10.1038/358136a0}{Origin of ferroelectricity in perovskite oxides}",
journal  ="Nature",
year  ="1992",
volume  ="358",
issue  ="6382",
pages  ="136-138",
doi  ="10.1038/358136a0"
}
@article{Scott2007Ferroelectrics,
author = {J. F. Scott },
title = {\href{https://doi.org/10.1126/science.1129564}{Applications of Modern Ferroelectrics}},
journal = {Science},
volume = {315},
number = {5814},
pages = {954-959},
year = {2007},
doi = {10.1126/science.1129564},
eprint = {https://www.science.org/doi/pdf/10.1126/science.1129564}
,
    abstract = { Long viewed as a topic in classical physics, ferroelectricity can be described by a quantum mechanical ab initio theory. Thin-film nanoscale device structures integrated onto Si chips have made inroads into the semiconductor industry. Recent prototype applications include ultrafast switching, cheap room-temperature magnetic-field detectors, piezoelectric nanotubes for microfluidic systems, electrocaloric coolers for computers, phased-array radar, and three-dimensional trenched capacitors for dynamic random access memories. Terabit-per-square-inch ferroelectric arrays of lead zirconate titanate have been reported on Pt nanowire interconnects and nanorings with 5-nanometer diameters. Finally, electron emission from ferroelectrics yields cheap, high-power microwave devices and miniature x-ray and neutron sources. }
}
@article{Pick1970Aproximation,
  title = {\href{https://link.aps.org/doi/10.1103/PhysRevB.1.910}{Microscopic Theory of Force Constants in the Adiabatic Approximation}},
  author = {Pick, Robert M. and Cohen, Morrel H. and Martin, Richard M.},
  journal = {Phys. Rev. B},
  volume = {1},
  issue = {2},
  pages = {910--920},
  numpages = {0},
  year = {1970},
  month = {Jan},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.1.910}
}

@article{Hamid2018Solids,
title= {\href{https://doi.org/10.1038/s41598-018-20704-7}{The Importance of Phonons with Negative Phase Quotient in Disordered Solids}},
author= {Hamid Reza Seyf, Wei Lv, Andrew Rohskopf and Asegun Henry},
journal = {Nature Scientific Reports},
volume = {8},
issue = {1},
  year = {2018},
pages={2627}
}
@book{kaxirasjoannopoulos2019,
place={Cambridge},
title={\href{https://doi.org/10.1017/9781139030809}{Quantum Theory of Materials}},
DOI={10.1017/9781139030809}, 
publisher={Cambridge University Press},
author={Kaxiras, Efthimios and Joannopoulos, John D.},
year={2019}
}

@book{Rabe2007ModernFerro,
place={Springer},
title={\href{https://www.springer.com/gp/book/9783540345909}{Physics of Ferroelectrics: A Modern Perspective}},
DOI={10.1007/978-3-540-34591-6},
publisher={Springer-Verlag Berlin Heidelberg},
author={Karin M. Rabe, Charles H. Ahn, Jean-Marc Triscone},
year={2007}
}

@article{Sreenivas1994film,
author = {Sreenivas,K.  and Reaney,Ian  and Maeder,T.  and Setter,N.  and Jagadish,C.  and Elliman,R. G. },
title = {\href{https://doi.org/10.1063/1.355889}{Investigation of Pt/Ti bilayer metallization on silicon for ferroelectric thin film integration}},
journal = {Journal of Applied Physics},
volume = {75},
number = {1},
pages = {232-239},
year = {1994},
doi = {10.1063/1.355889},
eprint = { 
        https://doi.org/10.1063/1.355889
    
}

}
@article{Whatmore2021celebrration,
author = {Whatmore,Roger W.  and You,Yu-Meng  and Xiong,Ren-Gen  and Eom,Chang-Beom },
title = {\href{https://doi.org/10.1063/5.0059208}{100 years of ferroelectricity—A celebration}},
journal = {APL Materials},
volume = {9},
number = {7},
pages = {070401},
year = {2021},
doi = {10.1063/5.0059208},
eprint = {        https://doi.org/10.1063/5.0059208}
}

@book{GiustinoFeliciano2014Mmud,
publisher = {Oxford University Press},
booktitle = {{Materials modelling using density functional theory : properties and predictions}},
isbn = {9780199662449},
year = {2014},
title = {\href{https://search.library.uq.edu.au/permalink/f/18av8c1/61UQ_ALMA51220629350003131}{Materials modelling using density functional theory: properties and predictions.}},
address = {Oxford, England ; New York, New York},
author = {Giustino, Feliciano},
keywords = {Materials -- Mathematical models},
}

@phdthesis{Woods2018Theory,
    title    = {\href{https://arxiv.org/pdf/1803.01763.pdf}{On the Nature of Self-Consistency in Density Functional Theory}},
    school   = {University of Cambridge},
    author   = {Nick Woods},
    year     = {2018}
}

@article{lin_lu_ying_2019, 
title={\href{https://doi.org/10.1017/S0962492919000047}{Numerical methods for Kohn–Sham density functional theory}}, 
volume={28},
DOI={10.1017/S0962492919000047},
journal={Acta Numerica}, 
publisher={Cambridge University Press},
author={Lin, Lin and Lu, Jianfeng and Ying, Lexing},
year={2019}, 
pages={405–539}
}
@article{Baroni2001theory,
  title = {\href{https://link.aps.org/doi/10.1103/RevModPhys.73.515}{Phonons and related crystal properties from density-functional perturbation theory}},
  author = {Baroni, Stefano and de Gironcoli, Stefano and Dal Corso, Andrea and Giannozzi, Paolo},
  journal = {Rev. Mod. Phys.},
  volume = {73},
  issue = {2},
  pages = {515--562},
  numpages = {0},
  year = {2001},
  month = {Jul},
  publisher = {American Physical Society},
  doi = {10.1103/RevModPhys.73.515}
}
@Article{Gelves2021oxynitrides,
author ="Gelves-Badillo, J. S. and Romero, Aldo H. and Garcia-Castro, A. C.",
title  ="\href{http://dx.doi.org/10.1039/D1CP01716K}{Unveiling the mechanisms behind the ferroelectric response in the Sr(Nb{,}Ta)O2N oxynitrides}",
journal  ="Phys. Chem. Chem. Phys.",
year  ="2021",
volume  ="23",
issue  ="32",
pages  ="17142-17149",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/D1CP01716K",
abstract  ="Oxynitride perovskites of the type ABO2N have attracted considerable attention thanks to their potential ferroelectric behavior and tunable bandgap energy{,} making them ideal candidates for photocatalysis processes. Therefore{,} in order to shed light on the origin of their ferroelectric response{,} here we report a complete analysis of the structural and vibrational properties of SrNbO2N and SrTaO2N oxynitrides. By employing first-principles calculations{,} we analyzed the symmetry in-equivalent structures considering the experimentally reported parent I4/mcm space group (with a phase a0a0c− in Glazer{'}s notation). Based on the I4/mcm reference within the 20-atoms unit-cell{,} we found and studied the ensemble of structures where different octahedral anionic orderings are allowed by symmetry. Thus{,} by exploring the vibrational landscape of the cis- and trans-type configuration structures and supported by the ionic eigendisplacements and the Born effective charges{,} we explained the mechanism responsible for the appearance of stable ferroelectric phases in both anionic orderings. The latter goes from covalent-driven in the trans-type ordering to the geometrically-driven in the cis-type configuration. Finally{,} we found in both cases that the biaxial xy epitaxial strain considerably enhances such ferroelectric response."
}
@article{Postnikov1993calculations,
  title = {\href{https://link.aps.org/doi/10.1103/PhysRevB.48.5910}{Ferroelectric structure of ${\mathrm{KNbO}}_{3}$ and ${\mathrm{KTaO}}_{3}$ from first-principles calculations}},
  author = {Postnikov, A. V. and Neumann, T. and Borstel, G. and Methfessel, M.},
  journal = {Phys. Rev. B},
  volume = {48},
  issue = {9},
  pages = {5910--5918},
  numpages = {0},
  year = {1993},
  month = {Sep},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.48.5910}
}
@article{Orobengoa2009amplimodes,
author = "Orobengoa, Danel and Capillas, Cesar and Aroyo, Mois I. and Perez-Mato, J. Manuel",
title = "\href{https://doi.org/10.1107/S0021889809028064}{{{\it AMPLIMODES}: symmetry-mode analysis on the Bilbao Crystallographic Server}}",
journal = "Journal of Applied Crystallography",
year = "2009",
volume = "42",
number = "5",
pages = "820--833",
month = "Oct",
doi = {10.1107/S0021889809028064},
abstract = {{\it AMPLIMODES} is a computer program available on the Bilbao Crystallographic Server that can perform a symmetry-mode analysis of any distorted structure of displacive type. The analysis consists in decomposing the symmetry-breaking distortion present in the distorted structure into contributions from different symmetry-adapted modes. Given the high- and the low-symmetry structures, {\it AMPLIMODES} determines the atomic displacements that relate them, defines a basis of symmetry-adapted modes, and calculates the amplitudes and polarization vectors of the distortion modes of different symmetry frozen in the structure. The program uses a mode parameterization that is as close as possible to the crystallographic conventions, expressing all quantities for the asymmetric unit of the low-symmetry structure. Distorted structures are often related to their higher-symmetry counterparts by temperature- and/or pressure-driven phase transitions, ferroic phase transitions being a particular example. The automatic symmetry-mode analysis performed by {\it AMPLIMODES} can be very useful for establishing the driving mechanisms of such structural phase transitions or the fundamental instabilities at the origin of the distorted phases.},
keywords = {AMPLIMODES, computer programs, Bilbao Crystallographic Server, distorted structures, symmetry-mode analysis},
}
@article{Posternak1994covalentbond,
  title = {Role of covalent bonding in the polarization of perovskite oxides: The case of ${\mathrm{KNbO}}_{3}$},
  author = {Posternak, M. and Resta, R. and Baldereschi, A.},
  journal = {Phys. Rev. B},
  volume = {50},
  issue = {12},
  pages = {8911--8914},
  numpages = {0},
  year = {1994},
  month = {Sep},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.50.8911},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.50.8911}
}
@Inbook{Hermann2015notation,
editor="Li, Dongqing",
title="\href{https://doi.org/10.1007/978-1-4614-5491-5_200099}{Hermann-Mauguin Notation}",
bookTitle="Encyclopedia of Microfluidics and Nanofluidics",
year="2015",
publisher="Springer New York",
address="New York, NY",
pages="1300--1300",
isbn="978-1-4614-5491-5",
doi="10.1007/978-1-4614-5491-5_200099"
}

@article{Monkh1976,
  title = {\href{https://link.aps.org/doi/10.1103/PhysRevB.13.5188}{Special points for Brillouin-zone integrations}},
  author = {Monkhorst, Hendrik J. and Pack, James D.},
  journal = {Phys. Rev. B},
  volume = {13},
  issue = {12},
  pages = {5188--5192},
  numpages = {0},
  year = {1976},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.13.5188}
}