中国物理B ›› 2009, Vol. 18 ›› Issue (10): 4437-4442.doi: 10.1088/1674-1056/18/10/055

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All-electron study of ultra-incompressible superhard material ReB2: structural and electronic properties

钟国华1, 曾雉1, 李延龄2   

  1. (1)Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China and Graduate School of the Chinese Academy of Sciences, Beijing 100049, China; (2)Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China and Graduate School of the Chinese Academy of Sciences, Beijing 100049, China;Department of Physics, Xuzhou Normal University, Xuzho
  • 收稿日期:2009-03-07 修回日期:2009-03-28 出版日期:2009-10-20 发布日期:2009-10-20
  • 基金资助:
    Project supported by the Special Funds for Major State Basic Research Project of China (Grant No 2007CB925004), 863 Project, Knowledge Innovation Program of the Chinese Academy of Sciences, and Director Grants of CASHIPS.

All-electron study of ultra-incompressible superhard material ReB2: structural and electronic properties

Li Yan-Ling(李延龄)a)b), Zhong Guo-Hua(钟国华)a), and Zeng Zhi(曾雉)a)†   

  1. a Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China and Graduate School of the Chinese Academy of Sciences, Beijing 100049, China; b Department of Physics, Xuzhou Normal University, Xuzhou 221116, China
  • Received:2009-03-07 Revised:2009-03-28 Online:2009-10-20 Published:2009-10-20
  • Supported by:
    Project supported by the Special Funds for Major State Basic Research Project of China (Grant No 2007CB925004), 863 Project, Knowledge Innovation Program of the Chinese Academy of Sciences, and Director Grants of CASHIPS.

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摘要： This paper investigates the structural and electronic properties of rhenium diboride by first-principles calculation based on density functional theory. The obtained results show that the calculated equilibrium structural parameters of ReB2 are in excellent agreement with experimental values. The calculated bulk modulus is 361~GPa in comparison with that of the experiment. The compressibility of ReB2 is lower than that of well-known OsB2. The anisotropy of the bulk modulus is confirmed by c/a ratio as a function of pressure curve and the bulk modulus along different axes along with the electron density distribution. The high bulk modulus is attributed to the strong covalent bond between Re-d and B-p orbitals and the wider pseudogap near the Fermi level, which could be deduced from both electron charge density distribution and density of states. The band structure and density of states of ReB2 exhibit that this material presents metallic behavior. The good metallicity and ultra-incompressibility of ReB2 might suggest its potential application as pressure-proof conductors.

Abstract: This paper investigates the structural and electronic properties of rhenium diboride by first-principles calculation based on density functional theory. The obtained results show that the calculated equilibrium structural parameters of ReB2 are in excellent agreement with experimental values. The calculated bulk modulus is 361 GPa in comparison with that of the experiment. The compressibility of ReB2 is lower than that of well-known OsB2. The anisotropy of the bulk modulus is confirmed by c/a ratio as a function of pressure curve and the bulk modulus along different axes along with the electron density distribution. The high bulk modulus is attributed to the strong covalent bond between Re-d and B-p orbitals and the wider pseudogap near the Fermi level, which could be deduced from both electron charge density distribution and density of states. The band structure and density of states of ReB2 exhibit that this material presents metallic behavior. The good metallicity and ultra-incompressibility of ReB2 might suggest its potential application as pressure-proof conductors.

Key words: first-principles, incompressibility, electronic property

中图分类号:  (Other inorganic compounds)

  • 71.20.Ps
61.66.Fn (Inorganic compounds) 62.20.D- (Elasticity) 62.20.F- (Deformation and plasticity) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 81.40.Jj (Elasticity and anelasticity, stress-strain relations)