CALCULATIONS OF PHONON FREQUENCIES AND DIELECTRIC-CONSTANTS OF ALKALI HYDRIDES VIA THE DENSITY FUNCTIONAL METHOD

被引：30

作者：

BLAT, DK ^{[1
]}

ZEIN, NE ^{[1
]}

ZINENKO, VI ^{[1
]}

机构：

[1] IV KURCHATOV ATOM ENERGY INST,MOSCOW 123182,USSR

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1991年 / 3卷 / 29期

关键词：

D O I：

10.1088/0953-8984/3/29/006

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A convenient method for calculating phonon frequencies at q = 0 and macroscopic dielectric constants in cubic insulators is developed in the framework of the density functional method; it is applicable to the case of both local and non-local pseudopotentials. The equilibrium unit-cell volume, bulk modulus, equation of state, optical vibration frequencies and static dielectric constants are calculated for LiH and NaH.

引用

页码：5515 / 5524

页数：10

共 27 条

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