An automatically curated first-principles database of ferroelectrics
نویسندگان
چکیده
منابع مشابه
First-principles based modelling of ferroelectrics
The application of first-principles computational methods to the study of ferroelectric perovskites has greatly expanded our theoretical understanding of this important class of materials. These methods have most recently been applied to an increasingly wide range of ferroelectric materials, with special attention to their lattice dynamics, phase transitions, and dielectric and piezoelectric pr...
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Three recently introduced approaches to the theoretical treatment of ferroelectrics and related materials in finite electric fields will be reviewed. First, the use of effectiveHamiltonian treatments that have been fitted to first-principles calculations for describing applied electric fields and even field-induced structural phase transitions at finite temperatures will be discussed. Second, a...
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ژورنال
عنوان ژورنال: Scientific Data
سال: 2020
ISSN: 2052-4463
DOI: 10.1038/s41597-020-0407-9