First principles study of structure, electronic and optical properties of Y3Fe5O12 in cubic and trigonal phases
First principles study of structure, electronic and optical properties of Y3Fe5O12 in cubic and trigonal phases
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DOI：
10.1515/msp-2015-0015
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发表时间：
2015-03-01
影响因子：
1.1
通讯作者：
Wei Xinlao
中科院分区：
文献类型：
--
作者：
Shen Tao;Hu Chao;Wei Xinlao
用第一性原理计算研究了Y3Fe5O12的结构、电学和光学性质。我们的计算中同时考虑了三方相和三角相。计算得到的结构参数略大于实验值。能带结构表明，立方相和三角相中的Y3Fe5O12具有0.65 eV和0.17 eV的直接带隙。给出了介电函数、吸收系数、消光系数、折射率、能量损失函数和反射率的计算方法。
First principles calculations have been performed to investigate the structure, electronic and optical properties of Y3Fe5O12. Both the cubic and trigonal phases have been considered in our calculation. The calculated structural parameters are slightly larger than the experimental values. The band structures show that Y3Fe5O12 in cubic and trigonal phases have direct band gaps of 0.65 and 0.17 eV. The calculations of dielectric function, absorption, extinction coefficient, refractive index, energy loss function and reflectivity are presented.