Superconductivity of MgB2 under ultrahigh pressure: A first-principles study

被引：26

作者：

Wang, Yanchao ^{[1
]}

Lv, Jian ^{[1
]}

Ma, Yanming ^{[1
]}

Cui, Tian ^{[1
]}

Zou, Guangtian ^{[1
]}

机构：

[1] Jilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China

来源：

PHYSICAL REVIEW B | 2009年 / 80卷 / 09期

基金：

中国国家自然科学基金;

关键词：

ab initio calculations; band structure; density functional theory; electronic density of states; electron-phonon interactions; Fermi level; high-pressure effects; lattice constants; magnesium compounds; superconducting materials; superconducting transition temperature; TRANSITION-TEMPERATURE; T-C; DEPENDENCE; PSEUDOPOTENTIALS;

D O I：

10.1103/PhysRevB.80.092505

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report a first-principles investigation of the band structures, lattice dynamics and electron-phonon coupling of MgB2 under ultrahigh pressure within the framework of density-functional theory. Reliable lattice parameters at ultrahigh-pressure regime are derived from full ab inito structural optimization. Our electron-phonon coupling results show that the superconducting T-c decreases monotonically to zero with increasing pressure up to 200 GPa. The reduced density of states of B p(x,y) at Fermi level and the enhanced frequency of E-2g phonon mode are suggested to be the main causes for the monotonically decreased T-c.

引用

页数：4

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