THE BREATHING MODE OF BABIO3 - ELECTRIC-FIELD GRADIENT AND TOTAL-ENERGY CALCULATIONS

被引：4

作者：

BLAHA, P

SCHWARZ, K

DUFEK, P

VIELSACK, G

WEBER, W

机构：

[1] VIENNA TECH UNIV,INST TECH ELEKTROCHEM,GETREIDEMARKT 9-158,A-1060 VIENNA,AUSTRIA

[2] UNIV DORTMUND,INST PHYS,W-4600 DORTMUND,GERMANY

来源：

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES | 1994年 / 49卷 / 1-2期

基金：

奥地利科学基金会;

关键词：

BABIO3; TOTAL ENERGY; ELECTRIC FIELD GRADIENT; ENERGY BAND STRUCTURE; BREATHING MODE;

D O I：

10.1515/zna-1994-1-220

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present ab initio full-potential linearized augmented plane wave (LAPW) band structure calculations for BaBiO3. We focus on total energies and electric field gradients at the oxygen site and present results for the breathing mode in the experimentally observed cubic and monoclinic structures of doped and undoped Ba1-xKxBiO3.

引用

页码：129 / 132

页数：4

共 13 条

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