First-Principles Calculations for Thermodynamic Properties of Perovskite-Type Superconductor MgCNi3 |
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| Authors: | ZHANG Wei LI Zhe CHEN Xiang-Rong CAI Ling-Cang JING Fu-Qian |
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| Affiliation: | School of Physical Science and Technology, Sichuan University, Chengdu 610064International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 |
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| Abstract: | The ground state properties and equation of state of the non-oxide perovskite-type superconductor MgCNi3 are investigated by first-principles calculations based on the plane-wave basis set with the local density approximation (LDA) as well as the generalized gradient approximation (GGA) for exchange and correlation, which agree well with both theoretical calculations and experiments. Some thermodynamic properties including the heat capacity, the thermal expansion coefficient and the Grüneisen parameter for perovskite structure MgCNi3 are obtained. The dependences of these thermodynamic properties on pressure and temperature are given for the first time. |
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| Keywords: | 65 40 -b 71 15 Mb |
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