中国物理B ›› 2009, Vol. 18 ›› Issue (11): 4981-4987.doi: 10.1088/1674-1056/18/11/061

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Electronic and thermodynamic and elastic properties of pyrite RuO2

杨则金1, 刘锦超1, 程新路1, 杨向东1, 戴伟2, 李劲3, 郭云东4, 王光昶5   

  1. (1)Institute of Atomic and Molecular Physics of Sichuan University, Chengdu 610065, China; (2)Institute of Atomic and Molecular Physics of Sichuan University, Chengdu 610065, China;Chinese Academy of Engineering Physics, Mianyang 621900, China; (3)Institute of Atomic and Molecular Physics of Sichuan University, Chengdu 610065, China;College of Material and Chemical Engineering, Hainan University, Haikou 570228, China; (4)School of Physics and Electronic Information Engineering, Neijiang Nor
  • 收稿日期:2008-10-31 修回日期:2009-02-27 出版日期:2009-11-20 发布日期:2009-11-20
  • 基金资助:
    Project supported by the China Scholarship Council (CSC) and the National Natural Science Foundation of China (Grant Nos 10676025 and 10574096).

Electronic,  thermodynamic and elastic properties of pyrite RuO2

Yang Ze-Jin (杨则金)a, Guo Yun-Dong (郭云东)b, Wang Guang-Chang (王光昶)c, Li Jin (李劲)ad, Dai Wei (戴伟)ae, Liu Jin-Chao (刘锦超)a, Cheng Xin-Lu (程新路)a, Yang Xiang-Dong (杨向东)a   

  1. a Institute of Atomic and Molecular Physics of Sichuan University, Chengdu 610065, China; b School of Physics and Electronic Information Engineering, Neijiang Normal University, Neijiang 641112, China; c Teaching and Researching Section of Physics, Chengdu Medical College, Chengdu 610083, China; d College of Material and Chemical Engineering, Hainan University, Haikou 570228, Chinae Chinese Academy of Engineering Physics, Mianyang 621900, China
  • Received:2008-10-31 Revised:2009-02-27 Online:2009-11-20 Published:2009-11-20
  • Supported by:
    Project supported by the China Scholarship Council (CSC) and the National Natural Science Foundation of China (Grant Nos 10676025 and 10574096).

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摘要： This paper calculates the elastic, thermodynamic and electronic properties of pyrite (Pa\bar 3) RuO2 by the plane-wave pseudopotential density functional theory (DFT) method. The lattice parameters, normalized elastic constants, Cauchy pressure, brittle--ductile relations, heat capacity and Debye temperature are successfully obtained. The Murnaghan equation of state shows that pyrite RuO2 is a potential superhard material. Internal coordinate parameter increases with pressure, which disagrees with experimental data. An analysis based on electronic structure and the pseudogap reveals that the bonding nature in RuO2 is a combination of covalent, ionic and metallic bonding. A study of the elastic properties indicates that the pyrite phase is isotropic under usual conditions. The relationship between brittleness and ductility shows that pyrite RuO2 behaves in a ductile matter at zero pressure and the degree of ductility increases with pressure.

Abstract: This paper calculates the elastic, thermodynamic and electronic properties of pyrite (Pa$\bar{3}$) RuO2 by the plane-wave pseudopotential density functional theory (DFT) method. The lattice parameters, normalized elastic constants, Cauchy pressure, brittle--ductile relations, heat capacity and Debye temperature are successfully obtained. The Murnaghan equation of state shows that pyrite RuO2 is a potential superhard material. Internal coordinate parameter increases with pressure, which disagrees with experimental data. An analysis based on electronic structure and the pseudogap reveals that the bonding nature in RuO2 is a combination of covalent, ionic and metallic bonding. A study of the elastic properties indicates that the pyrite phase is isotropic under usual conditions. The relationship between brittleness and ductility shows that pyrite RuO2 behaves in a ductile matter at zero pressure and the degree of ductility increases with pressure.

Key words: elastic property, thermodynamic property, electronic structure

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

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62.20.D- (Elasticity) 65.40.Ba (Heat capacity) 64.30.-t (Equations of state of specific substances) 71.20.Ps (Other inorganic compounds) 62.20.F- (Deformation and plasticity)