Theoretical investigations of structural and vibronic properties of YBa2Cu3O7 by first-principles atomic-force calculations

被引：1

作者：

Kouba, R

AmbroschDraxl, C

机构：

[1] Inst. für Theoretische Physik, Universität Graz, A-8010 Graz

来源：

PHYSICA C | 1997年 / 282卷

基金：

奥地利科学基金会;

关键词：

D O I：

10.1016/S0921-4534(97)00901-5

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We have determined the force-free geometry and the dynamical matrix for the five Raman-active Al, modes in YBa2Cu3O7 by full-potential LAPW atomic-force calculations. Treating exchange and correlation effects by LDA leads to phonon frequencies in rather good agreement with experimental values. However, they are significantly improved by employing generalized gradient corrections to the local exchange-correlation potential.

引用

收藏

页码：1635 / 1636

页数：2

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