Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles | |
Zhao Hongsheng; Chang Aimin; Wang Yunlan | |
刊名 | PHYSICA B-CONDENSED MATTER |
2009 | |
卷号 | 404期号:16页码:2192-2196 |
关键词 | Bahfo3 Elastic Properties Electronic Structures First-principles Calculations |
ISSN号 | 0921-4526 |
DOI | 10.1016/j.physb.2009.04.011 |
英文摘要 | 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. |
学科主题 | Physics |
WOS记录号 | WOS:000268732700019 |
公开日期 | 2012-11-29 |
内容类型 | 期刊论文 |
源URL | [http://ir.xjipc.cas.cn/handle/365002/1844] |
专题 | 新疆理化技术研究所_材料物理与化学研究室 |
通讯作者 | Chang Aimin |
作者单位 | 1.NW Polytech Univ, Ctr High Performance Comp, Xian 710072, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Inst Semicond, Beijing 100083, Peoples R China 4.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Urumqi 830011, Peoples R China |
推荐引用方式 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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