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Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles
Zhao Hongsheng; Chang Aimin; Wang Yunlan
2009
Source PublicationPHYSICA B-CONDENSED MATTER
ISSN0921-4526
Volume404Issue:16Pages:2192-2196
Abstract

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.

KeywordBahfo3 Elastic Properties Electronic Structures First-principles Calculations
Subject AreaPhysics
DOI10.1016/j.physb.2009.04.011
Indexed BySCI
WOS IDWOS:000268732700019
Citation statistics
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/1844
Collection材料物理与化学研究室
Corresponding AuthorChang Aimin
Affiliation1.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Urumqi 830011, Peoples R China
2.Chinese Acad Sci, Inst Semicond, Beijing 100083, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China
4.NW Polytech Univ, Ctr High Performance Comp, Xian 710072, Peoples R China
Recommended Citation
GB/T 7714
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.
APA Zhao Hongsheng,Chang Aimin,&Wang Yunlan.(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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