Structural, Elastic and Electronic Properties of ReO2 |
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| Authors: | LI Yan-Ling ZENG Zhi |
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| Affiliation: | Department of Physics, Xuzhou Normal University, Xuzhou 221116Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031Graduate School of the Chinese Academy of Sciences, Beijing 100049 |
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| Abstract: | Structural, elastic and electronic properties of ReO2 are investigated by first-principles calculations based on density functional theory. The ground stateof ReO2 has an orthorhombic symmetry which belongs to space group Pbcn with a=4.7868Å b=5.5736Å, and c=4.5322Å. The calculated bulk moduli are 322GPa, 353GPa, and 345GPa for orthorhombic, tetragonal, and monoclinic ReO2, respectively, indicating that ReO2 has a strong incompressibility. ReO2 is a metal ductile solid and presents large elastic anisotropy. The obtained Debye temperatures are 850K for orthorhombic, 785K for tetragonal, and 791K for monoclinic ReO2. |
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| Keywords: | 62.20.-x 71.15.Mb 71.20.-b |
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