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首页> 外文期刊>Physica, B. Condensed Matter >Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles
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Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles

机译：从第一原理获得的立方钙钛矿BaHfO3的结构，弹性和电子性质

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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.
机译：我们使用基于平面波基组的第一原理方法研究了立方钙钛矿型BaHfO3的结构，弹性和电子性能。能带结构分析表明钙钛矿型BaHfO3是一种宽间隙间接半导体。在筛选的交换局部密度近似值（sX-LDA）范围内，带隙预计为3.94 eV。该化合物的计算平衡晶格常数与文献中报道的可用实验和理论数据高度吻合。独立弹性常数（C-11，C-12和C-44），本体模块B及其压力导数B'，可压缩性beta，剪切模量G，杨氏模量Y，泊松比nu和Lame常数（mu，与单晶BaHfO3和多晶BaHfO3的可用理论和实验数据相比，获得并分析了Lambda。键合电荷密度的计算清楚地表明，BaHfO3中Hf与0原子之间存在共价键，Ba原子与HfO3离子基之间存在离子键。

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