BORN EFFECTIVE CHARGES OF BARIUM-TITANATE - BAND-BY-BAND DECOMPOSITION AND SENSITIVITY TO STRUCTURAL FEATURES

被引：139

作者：

GHOSEZ, P ^{[1
]}

GONZE, X ^{[1
]}

LAMBIN, P ^{[1
]}

MICHENAUD, JP ^{[1
]}

机构：

[1] FAC UNIV NOTRE DAME PAIX,DEPT PHYS,B-5000 NAMUR,BELGIUM

来源：

PHYSICAL REVIEW B | 1995年 / 51卷 / 10期

关键词：

D O I：

10.1103/PhysRevB.51.6765

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The Born effective charge tensors of barium titanate have been calculated for each of its four phases. Large effective charges of Ti and O, also predicted by shell-model calculations and made plausible by a simplified model, reflect the partly 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 involves Ba, which appears more covalent than generally assumed. Our calculations reveal a strong dependence of the effective charges on the atomic positions contrasting with a relative insensitivity on isotropic volume changes. © 1995 The American Physical Society.

引用

页码：6765 / 6768

页数：4

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