LATTICE-DYNAMICS OF METALS FROM DENSITY-FUNCTIONAL PERTURBATION-THEORY

被引：209
|
作者：
DE GIRONCOLI, S
机构：
[1] Scuola Internazionale Superiore di Studî Avanzati (SISSA), I-34014 Trieste
来源：
PHYSICAL REVIEW B | 1995年 / 51卷 / 10期
关键词：
D O I：
10.1103/PhysRevB.51.6773
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The density-functional perturbation theory approach to lattice-dynamical calculations is extended to metallic systems. The smearing technique is used to deal with the Fermi surface and its variational formulation is restated. First-principles phonon dispersions of Al, Pb and of the transition metal Nb are in good agreement with available experimental data. In particular an accurate description of the anomalies observed in lead and niobium is obtained. © 1995 The American Physical Society.
引用
收藏
页码：6773 / 6776
页数：4
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