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Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles
Zhao Hongsheng; Chang Aimin; Wang Yunlan; Chang, AM
2009
发表期刊PHYSICA B-CONDENSED MATTER
ISSN9214526
卷号404期号:16页码:2192-2196
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.
关键词Bahfo3 Elastic Properties Electronic Structures First-principles Calculations
学科领域Physics
DOI10.1016/j.physb.2009.04.011
WOS记录号WOS:000268732700019
引用统计
被引频次:27[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/1844
专题材料物理与化学研究室
通讯作者Chang, AM
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
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Zhao Hongsheng,Chang Aimin,Wang Yunlan,et al. Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles[J]. PHYSICA B-CONDENSED MATTER,2009,404(16):2192-2196.
APA Zhao Hongsheng,Chang Aimin,Wang Yunlan,&Chang, AM.(2009).Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles.PHYSICA B-CONDENSED MATTER,404(16),2192-2196.
MLA Zhao Hongsheng,et al."Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles".PHYSICA B-CONDENSED MATTER 404.16(2009):2192-2196.
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