FIRST-PRINCIPLES DETERMINATION OF CHAIN-STRUCTURE INSTABILITY IN KNBO3

被引：152

作者：

YU, R

KRAKAUER, H

机构：

[1] Department of Physics, College of William and Mary, Williamsburg

来源：

PHYSICAL REVIEW LETTERS | 1995年 / 74卷 / 20期

关键词：

D O I：

10.1103/PhysRevLett.74.4067

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A complete mapping in the Brillouin zone of the structural instability associated with the ferroelectric phase transitions of KNbO3 has been obtained by first-principles calculations using a linear response approach. The wave-vector dependence of the instability reveals pronounced two-dimensional character, which corresponds to chains oriented along 100 directions of displaced Nb atoms. The results are discussed in relation to models of the ferroelectric phase transitions. © 1995 The American Physical Society.

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页码：4067 / 4070

页数：4

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