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学科主题: Physics
题名: Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles
作者: Zhao Hongsheng; Chang Aimin; Wang Yunlan
通讯作者: Chang, AM
关键词: BaHfO3 ; Elastic properties ; Electronic structures ; First-principles calculations
刊名: PHYSICA B-CONDENSED MATTER
发表日期: 2009
DOI: 10.1016/j.physb.2009.04.011
卷: 404, 期:16, 页:2192-2196
资助者: National Nature Science Foundation of ChinaO311011301 ;Chinese Academy of Sciences072C201301
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 (C11, C12, and C44), bulk modules B and its pressure derivatives B, compressibility β, shear modulus G, Young's modulus Y, Poisson's ratio ν, and Lame´ constants (μ, λ) 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 O atoms and the ionic bonds exist between the Ba atoms and HfO3 ionic groups in BaHfO3.
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内容类型: 期刊论文
URI标识: http://ir.xjipc.cas.cn/handle/365002/1844
Appears in Collections:材料物理与化学研究室_期刊论文

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作者单位: Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Urumqi 830011, Peoples R China;Chinese Acad Sci, Inst Semicond, Beijing 100083, Peoples R China;Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China;NW Polytech Univ, Ctr High Performance Comp, Xian 710072, Peoples R China

Recommended Citation:
Zhao Hongsheng,Chang Aimin,Wang Yunlan. Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles[J]. PHYSICA B-CONDENSED MATTER,2009,404(16):2192-2196.
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