First-principles calculation of lattice dynamics of bcc and hcp iron under high pressures

被引：8

作者：

Suzuki, N ^{[1
]}

Souraku, T ^{[1
]}

Hamada, I ^{[1
]}

Takezawa, T ^{[1
]}

机构：

[1] Osaka Univ, Grad Sch Engn Sci, Dept Phys Sci, Div Mat Phys, Toyonaka, Osaka 5608531, Japan

来源：

HIGH PRESSURE RESEARCH | 2002年 / 22卷 / 02期

基金：

日本学术振兴会;

关键词：

non-magnetic hcp iron; ferromagnetic bcc iron; linear response full-potential LMTO method; lattice dynamics; electron-phonon coupling; superconductivity;

D O I：

10.1080/08957950212795

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Lattice dynamics and electron-phonon coupling are calculated for non-magnetic hcp iron at 100 GPa by a first-principles linear response full-potential LMTO method. Superconducting transition temperature is estimated to be less than 0.5 K. For ferromagnetic bcc iron lattice dynamical calculations are performed for 9.8 GPa as well as for ambient pressure. The results of calculation reproduce well the pressure dependence of phonon dispersion curves observed by neutron scattering measurements.

引用

页码：451 / 454

页数：4

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