The Lattice Stabilities and Electronic Structure of Ba x Sr1 − x TiO3 Solid Solutions by First-Principles Calculations
The Lattice Stabilities and Electronic Structure of Ba x Sr1 − x TiO3 Solid Solutions by First-Principles Calculations
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DOI：
10.1080/00150190902966966
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发表时间：
2009-09
期刊：
影响因子：
0.8
通讯作者：
Jian-ping He;Wen‐Zhong Lu;Xiaohong Wang
中科院分区：
文献类型：
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作者：
Jian-ping He;Wen‐Zhong Lu;Xiaohong Wang
在基于密度泛函理论的广义梯度近似下，用第一性原理计算研究了BaxSr1−xTiO3(Bst，x=0.125，0.250，0.500，0.750和0.875)固溶体的结构、电子和光学性质。在寻找基态时，得到了稳定的立方顺电相晶格结构。由稳定结构计算了能带结构、态密度和复介电函数。结果表明，晶格常数随x呈线性增加，符合Vegard定律。态密度和电子密度差的分析表明，Bad和Op之间的杂化比Srd和Op之间的杂化更强，通过对复介电函数的进一步分析，得到了静态介电常数。计算结果与已有的实验和理论数据吻合较好。
The structural, electronic, and optical properties of Ba x Sr 1 − x TiO 3 (BST, x = 0.125, 0.250, 0.500, 0.750 and 0.875) solid solutions were investigated by first-principles calculations within generalized gradient approximation based on density-functional theory. Stable lattice structures of cubic paraelectric phase are obtained in finding ground states. The energy bands structures, density of states and complex dielectric function are calculated from the stable structures. It is found that the lattice constants showed a linearly increase with x, which is consistent with Vegard's law. The analyses of the density of states and electron density difference conclude that the hybridization between Ba d and O p is stronger than that between Sr d and O p. From further analysis of the complex dielectric function, we get the static dielectric constant. The calculated results show good agreement with the available experimental and theoretical data.