Elastic and Thermodynamic Properties of Anti-Perovskite Type Superconductor MCNi3 (M = Zn, Cd)

被引：8

作者：

Duan, M. Y. ^{[1
]}

Tan, J. J. ^{[1
]}

Ji, G. F. ^{[2
]}

Chen, X.-R. ^{[1
,3
]}

Zhu, J. ^{[1
]}

机构：

[1] Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610064, Peoples R China

[2] China Acad Engn Phys, Inst Fluid Phys, Lab Shock Wave & Detonat Phys Res, Mianyang 621900, Peoples R China

[3] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China

来源：

ACTA PHYSICA POLONICA A | 2010年 / 118卷 / 04期

基金：

中国国家自然科学基金;

关键词：

ELECTRONIC-PROPERTIES; MGCNI3; CONSTANTS; 1ST-PRINCIPLES; TEMPERATURE; PRESSURE; CRYSTALS; CDCNI3;

D O I：

10.12693/APhysPolA.118.652

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The elastic and thermodynamic properties of the anti-perovskite superconductor ZnCNi3 and CdCNi3 are investigated by first-principles calculations. With the local density approximation as well as the generalized gradient approximation for exchange and correlation, the ground state properties and equation of state are obtained, which agree well with other theoretical calculations and experiments. Furthermore, by the elastic stability criteria, we predict that ZnCNi3 and CdCNi3 are not stable above 98.1 GPa and 196.5 GPa, respectively. The dependences of the heat capacity, thermal expansion coefficient, the Gruneisen parameter and bulk modulus (B-T and B-S) on pressure and temperature for ZnCNi3 and CdCNi3 are also obtained successfully.

引用

页码：652 / 658

页数：7

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