STRUCTURAL INSTABILITIES IN KTAO3 AND KNBO3 DESCRIBED BY THE NONLINEAR OXYGEN POLARIZABILITY MODEL

被引：31

作者：

SEPLIARSKY, M

STACHIOTTI, MG

MIGONI, RL

机构：

[1] Instituto de Física Rosario, Universidad Nacional de Rosario, 2000 Rosario

来源：

PHYSICAL REVIEW B | 1995年 / 52卷 / 06期

关键词：

D O I：

10.1103/PhysRevB.52.4044

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The validity of the nonlinear polarizability model to describe the different structural behavior as a function of temperature observed in KTaO3 and KNbO3 is analyzed. To this purpose, the total energy for different atomic distortions is evaluated and the results are compared with recent total-energy studies using ab initio methods. It is shown that the large O 2p-Nb 4d hybridization observed in first-principles calculations and a model description through a nonlinear oxygen polarizability are actually not contradictory explanations for the origin of ferroelectricity in perovskites.

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页码：4044 / 4049

页数：6

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