Elastic and Thermodynamic Properties of Anti-Perovskite Type Superconductor MCNi_3 (M = Zn, Cd)

• Authors: M. Duan , J. Tan , G. Ji , X. Chen , J. Zhu
• Languages of publication: EN

Abstracts

EN

The elastic and thermodynamic properties of the anti-perovskite superconductor ZnCNi_3 and CdCNi_3 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 ZnCNi_3 and CdCNi_3 are not stable above 98.1 GPa and 196.5 GPa, respectively. The dependences of the heat capacity, thermal expansion coefficient, the Grüneisen parameter and bulk modulus (B_{T} and B_{S}) on pressure and temperature for ZnCNi_3 and CdCNi_3 are also obtained successfully.

Keywords

EN

71.15.Mb; 62.20.D-; 91.60.Gf

Discipline

• 62.20.D-: Elasticity(for materials treatment effects on elastic properties, see 81.40.Jj)
• 91.60.Gf: High-pressure behavior
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2010
• Volume: 118
• Issue: 4
• Pages: 652-658

Dates

published

2010-10

received

2010-03-06

(unknown)

2010-05-28

Contributors

author

M. Duan

• College of Physical Science and Technology, Sichuan University, Chengdu 610064, China

author

J. Tan

• College of Physical Science and Technology, Sichuan University, Chengdu 610064, China

author

G. Ji

• Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China

author

X. Chen

• College of Physical Science and Technology, Sichuan University, Chengdu 610064, China
• International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China

author

J. Zhu

• College of Physical Science and Technology, Sichuan University, Chengdu 610064, China

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Identifiers

DOI

10.12693/APhysPolA.118.652