ELECTRONIC-STRUCTURE OF BETA-PBO2 AND ITS RELATION WITH BAPBO3

被引：32

作者：

HEINEMANN, M ^{[1
]}

TERPSTRA, HJ ^{[1
]}

HAAS, C ^{[1
]}

DEGROOT, RA ^{[1
]}

机构：

[1] UNIV GRONINGEN, CTR MAT SCI, CHEM PHYS LAB, 9747 AG GRONINGEN, NETHERLANDS

来源：

PHYSICAL REVIEW B | 1995年 / 52卷 / 16期

关键词：

D O I：

10.1103/PhysRevB.52.11740

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Self-consistent calculations of the electronic structure of beta-PbO2, using the augmented-spherical-wave method and the ab initio pseudopotential method, are presented. The band structure consists of a set of nonbonding oxygen 2p bands and a very broad band, formed by strong hybridization of Pb 6s and O 2p orbitals. The calculations indicate that beta-PbO2 is a semimetal, with holes of O 2p character and electrons of mixed Pb 6s-O 2p character. The relation with the electronic structure and the properties of BaPb1-xBixO3 is discussed.

引用

页码：11740 / 11743

页数：4

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