Anion order in oxysulfide perovskites: origins and implications

Heteroanionic oxysulfide perovskite compounds represent an emerging class of new materials allowing for a wide range of tunability in the electronic structure that could lead to a diverse spectrum of novel and improved functionalities. Unlike cation ordered double perovskites—where the origins and d...

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Veröffentlicht in:	npj computational materials 2020-06, Vol.6 (1), Article 71
Hauptverfasser:	Pilania, Ghanshyam, Ghosh, Ayana, Hartman, Steven T., Mishra, Rohan, Stanek, Christopher R., Uberuaga, Blas P.
Format:	Artikel
Sprache:	eng
Schlagworte:	639/301/1034/1038 639/301/119/996 Anions Cations Characterization and Evaluation of Materials Chemistry and Materials Science Computational Intelligence Electronic materials Electronic structure Ferroelectric materials Ferroelectricity ferroelectrics and multiferroics First principles Learning algorithms Machine learning MATERIALS SCIENCE Mathematical and Computational Engineering Mathematical and Computational Physics Mathematical Modeling and Industrial Mathematics Origins Perovskites Structural analysis Theoretical Zirconium
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