Elastic and Thermodynamic Properties of Anti-Perovskite Type Superconductor MCNi3 (M = Zn, Cd) |
| M.Y. Duana, J.J. Tana, G.F. Jib, X.-R. Chena, c and J. Zhua
aCollege of Physical Science and Technology, Sichuan University, Chengdu 610064, China bLaboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China cInternational Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China |
| Received: March 6, 2010; in final form: May 28, 2010 |
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| 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 Grüneisen parameter and bulk modulus (BT and BS) on pressure and temperature for ZnCNi3 and CdCNi3 are also obtained successfully. |
| DOI: 10.12693/APhysPolA.118.652 PACS numbers: 71.15.Mb, 62.20.D-, 91.60.Gf |