First-principles calculations for structure and equation of state of MgB2 at high pressure

被引：0
|
作者：
Chen, XR [1 ]
Wang, HY
Cheng, Y
Hao, YJ
机构：
[1] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
[2] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
来源：
PHYSICA B-CONDENSED MATTER | 2005年 / 370卷 / 1-4期
关键词：
equation of state; full-potential linearized muffin-tin orbital; generalized gradient approximation; MgB2;
D O I：
暂无
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We investigate the structure and the equation of state of compound MgB2 at high pressure using the full-potential linearized muffin-tin orbital scheme within the generalized gradient approximation correction in the frame of density functional theory. Through the quasi-harmonic Debye model, in which the phononic effects are considered, we have obtained successfully the bulk modulus and the thermal expansion of MgB2. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码：281 / 286
页数：6
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