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)†
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
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.
Received: 07 March 2009
Revised: 28 March 2009
Accepted manuscript online:
(Elasticity and anelasticity, stress-strain relations)
Fund: 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.
Cite this article:
Li Yan-Ling(李延龄), Zhong Guo-Hua(钟国华), and Zeng Zhi(曾雉) All-electron study of ultra-incompressible superhard material ReB2: structural and electronic properties 2009 Chin. Phys. B 18 4437
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