A first-principles pseudopotential study of the compressibility of ε-FeSi

被引：10

作者：

Qteish, A ^{[1
]}

Shawagfeh, N ^{[1
]}

机构：

[1] Yarmouk Univ, Fac Sci, Dept Phys, Irbid, Jordan

来源：

SOLID STATE COMMUNICATIONS | 1998年 / 108卷 / 01期

关键词：

semiconductors; crystal binding and equation of state;

D O I：

10.1016/S0038-1098(98)00306-8

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The experimental investigations have given conflicting results for the bulk modulus of epsilon-FeSi. We present the results of first-principles pseudopotential plane-wave calculations of the structural properties of epsilon-FeSi. In these calculations the local density and generalized gradient approximations (LDA and GGA) for the exchange-correlation potential have been used. The calculated bulk modulus, using both LDA and GGA, is found to be in good agreement with and supports the largest experimental value of 209 GPa. The other structural parameters are also found to be in good agreement with the experiment. (C) 1998 Published by Elsevier Science Ltd.

引用

页码：11 / 15

页数：5

共 23 条

[1] Singlet semiconductor to ferromagnetic metal transition in FeSi [J].