A(1g) phonons in YBa2Cu3O7 by first-principles atomic-force calculations

被引：5

作者：

Kouba, R

Abt, R

AmbroschDraxl, C

机构：

[1] Institute for Theoretical Physics, University Graz, A-8010 Graz

来源：

CZECHOSLOVAK JOURNAL OF PHYSICS | 1996年 / 46卷

关键词：

D O I：

10.1007/BF02583769

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We report on ab-initio frozen-phonon calculations for the five A(1g) Raman-active-modes of YBa2Cu3O7 at q = 0. The determination of the equilibrium positions of the atoms Ba, Cu(2), O(2), O(3), O(4) as well as of phonon frequencies and respective eigenvectors is based on the calculation of atomic forces within the LAPW-method. The general agreement between our results and experimental structural data and phonon frequencies is good. Deviations are discussed in connection with the local-density approximation.

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页码：923 / 924

页数：2

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