Breakdown of ion-polarization-correspondence and born effective charges: Algebraic formulas of accurate polarization under field
نویسندگان
چکیده
منابع مشابه
Electronic structure, Born effective charges and spontaneous polarization in magnetoelectric gallium ferrite.
We present a theoretical study of the structure-property correlation in gallium ferrite, based on first-principles calculations followed by a subsequent comparison with experiments. The local spin density approximation (LSDA + U) of the density functional theory has been used to calculate the ground state structure, electronic band structure, density of states and Born effective charges. The ca...
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Evolution of polarization and space charges in semiconducting ferroelectrics
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ژورنال
عنوان ژورنال: Physical Review Materials
سال: 2020
ISSN: 2475-9953
DOI: 10.1103/physrevmaterials.4.104405