Electron localization: Band-by-band decomposition and application to oxides
نویسندگان
چکیده
منابع مشابه
Born effective charges of barium titanate: Band-by-band decomposition and sensitivity to structural features.
The Born effective charge tensors of Barium Titanate have been calculated for each of its 4 phases. Large effective charges of Ti and O, also predicted by shell model calculations and made plausible by a simplified model, reflect the partial covalent character of the chemical bond. A band by band decomposition confirms that orbital hybridization is not restricted to Ti and O atoms but also invo...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2002
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.66.235113