First-Principles Calculations for Thermodynamic Properties of Perovskite-Type Superconductor MgCNi3  

作　　者：张伟 李哲 陈向荣 蔡灵仓 经福谦 

机构地区：[1]School of Physical Science and Technology, Sichuan University, Chengdu 610064 [2]International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016 [3]Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900

出　　处：《Chinese Physics Letters》2008年第7期2603-2606,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant Nos 10776022 and 10576020, and the Key Project of the National Natural Science of China under Grant No 60436010.

摘　　要：The ground state properties and equation of state of the non-oxide perovstdte-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 Griineisen parameter for perovskite structure MgCNi3 are obtained. The dependences of these thermodynamic properties on pressure and temperature are given for the first time.The ground state properties and equation of state of the non-oxide perovstdte-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 Griineisen parameter for perovskite structure MgCNi3 are obtained. The dependences of these thermodynamic properties on pressure and temperature are given for the first time.

关 键 词：ELECTRONIC-STRUCTURE MOLECULAR-DYNAMICS 

分 类 号：O551[理学—热学与物质分子运动论]