First-principles calculation of the dynamical and thermodynamic properties of LaNi5

被引：10

作者：

Yu, You ^{[2
]}

Han, Huilei ^{[1
]}

Zhao, Yuna ^{[2
]}

Xue, Wenhui ^{[2
]}

Gao, Tao ^{[2
]}

机构：

[1] Sichuan Univ, Coll Math, Chengdu 610064, Peoples R China

[2] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2008年 / 148卷 / 1-2期

基金：

中国国家自然科学基金;

关键词：

DFPT; linear-response; dynamical; thermodynamic;

D O I：

10.1016/j.ssc.2008.07.042

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We investigate dynamical and thermodynamic properties of LaNi5 within density-functional theory. The lattice parameters are found to differ by less than 0.6% from the experimental data. Using density-functional perturbation theory, we calculate the phonon dispersion Curves and the phonon density of states. The calculated phonon frequencies at the center zone (Gamma point) for the Raman-active and infrared-active modes are assigned. The thermodynamic functions are calculated by using the phonon density of states. The calculated values are in reasonable agreement with experimental data and other calculations. Crown Copyright (C) 2008 Published by Elsevier Ltd. All rights reserved.

引用

页码：1 / 5

页数：5

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