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Structural, Elastic and Electronic Properties of ReO2 |
LI Yan-Ling1,2,3, ZENG Zhi2 |
1Department of Physics, Xuzhou Normal University, Xuzhou 2211162Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 2300313Graduate School of the Chinese Academy of Sciences, Beijing 100049 |
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Cite this article: |
LI Yan-Ling, ZENG Zhi 2008 Chin. Phys. Lett. 25 4086-4089 |
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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 state of 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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Received: 03 June 2008
Published: 25 October 2008
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PACS: |
62.20.-x
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(Mechanical properties of solids)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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