Ab initio thermodynamics of metals: Pt and Ru

作者：Nie Yaozhuang^*; Xie Youqing; Peng Hongjian; Li Xiaobo

来源：Physica B: Condensed Matter , 2007, 395(1-2): 121-125.

DOI：10.1016/j.physb.2007.03.005

• thermal expansion
• heat capacity
• pseudopotential method
• density-functional theory

We present ab initio calculation of thermodynamic properties of platinum and ruthenium. We show that the method based on quasiharmonic approximation and density-functional perturbation theory can be used to predict precisely thermodynamic properties of metals, from cubic metal Pt to hexagonal metal Ru. The former is so heavy that the spin-orbital coupling should be considered; the latter has anisotropic thermal expansion. Our results for the properties such as thermal expansion and heat capacities are in good agreement with available experimental data in a wide range of temperature.

• 出版日期2007-5-31
• 单位中南大学