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- [11] SOMMER R, IN PRESS FERROELECTR
- [12] VOGT H, 1982, LIGHT SCATTERING SOL, V2
- [13] FULL-POTENTIAL LINEAR MUFFIN-TIN-ORBITAL METHOD[J]. PHYSICAL REVIEW B, 1988, 37 (17): : 10269 - 10282WEYRICH, KH
FROZEN PHONON LMTO-CALCULATIONS FOR FERROELECTRIC PEROVSKITES
被引：21
作者：
WEYRICH, KH
MADENACH, RP
机构：
[1] Theoretische Physik, Universität des Saarlandes, 6600 Saarbräcken, Federal
来源：
关键词：
D O I：
10.1080/00150199008217594
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
“Frozen” phonon calculations based on Density-Functional-Theory were performed for Ba TiO3, and SrTiO3 with a full potential version of the linear-muffin-tin-orbital method. It was demonstrated that the ferroelectric instability in perovskites is the result of a delicate balance between forces produced by bonding and nonbonding states. Calculations of the electric field gradient at finite temperatures and its comparison to recent NMR-measurements in the tetragonal phase of BaTiO3 allow conclusions about the displacement-displacement correlation function. © 1990, Taylor & Francis Group, LLC. All rights reserved.
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页码：9 / 14
页数：6
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