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题名: Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles
作者: Zhao HS;  Chang AM;  Wang YL
发表日期: 2009
摘要: We investigated the structural, elastic, and electronic properties of the cubic perovskite-type BaHfO3 using a first-principles method based on the plane-wave basis set. Analysis of the band structure shows that perovskite-type BaHfO3 is a wide gap indirect semiconductor. The band-gap is predicted to be 3.94 eV within the screened exchange local density approximation (sX-LDA). The calculated equilibrium lattice constant of this compound is in good agreement with the available experimental and theoretical data reported in the literatures. The independent elastic constants (C-11, C-12, and C-44), bulk modules B and its pressure derivatives B', compressibility beta, shear modulus G, Young's modulus Y, Poisson's ratio nu, and Lame constants (mu, lambda) are obtained and analyzed in comparison with the available theoretical and experimental data for both the singlecrystalline and polycrystalline BaHfO3. The bonding-charge density calculation make it clear that the covalent bonds exist between the Hf and 0 atoms and the ionic bonds exist between the Ba atoms and HfO3 ionic groups in BaHfO3. (C) 2009 Elsevier B.V. All rights reserved.
KOS主题词: Elasticity
刊名: PHYSICA B-CONDENSED MATTER
专题: 中国科学院半导体研究所(2009年前)_期刊论文

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Zhao HS ; Chang AM ; Wang YL .Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles ,PHYSICA B-CONDENSED MATTER,2009 ,404(16):2192-2196
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