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
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
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.
Received: 31 October 2008
Revised: 27 February 2009
Accepted manuscript online:
PACS:
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
Fund: Project supported by the China
Scholarship Council (CSC) and the National Natural Science
Foundation of China (Grant Nos 10676025 and 10574096).
Cite this article:
Yang Ze-Jin (杨则金), Guo Yun-Dong (郭云东), Wang Guang-Chang (王光昶), Li Jin (李劲), Dai Wei (戴伟), Liu Jin-Chao (刘锦超), Cheng Xin-Lu (程新路), Yang Xiang-Dong (杨向东) Electronic, thermodynamic and elastic properties of pyrite RuO2 2009 Chin. Phys. B 18 4981
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