First-principles study of electronic and optical properties of Pbnm orthorhombic SrHfO3
First-principles study of electronic and optical properties of Pbnm orthorhombic SrHfO3
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Pbnm正交晶系SrHfO3电子和光学性质的第一性原理研究
DOI：
10.1016/j.commatsci.2010.09.003
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发表时间：
2010-12-01
影响因子：
3.3
通讯作者：
Tian, Hao
中科院分区：
文献类型：
--
作者：
Feng, Li-ping;Liu, Zheng-tang;Tian, Hao
采用第一性原理方法研究了Pbnm正交晶系SrHfO3的电子和光学性质。用局域密度近似（LDA）优化得到的Pbnm斜方晶系SrHfO3的平衡晶格常数与实验值符合得很好。通过能带结构、态密度和电荷密度的计算，研究了Pbnm正交晶系SrHfO_3的电子结构。能带结构表明Pbnm正交相SrHfO3具有直接带隙。Pbnm正交晶系SrHfO3的DOS和电荷密度表明Hf和O之间的键合主要是共价键，而Sr和O之间的键合主要是离子键。预测了Pbnm正交相SrHfO3的复介电函数、折射率、吸收系数、能量损失谱、复电导函数和反射率。计算的复介电函数的虚部和真实的部与非晶SrHfO3的实验测量是一致的。(C)2010 Elsevier B.V.保留所有权利。
The first-principles calculations were carried out to investigate the electronic and optical properties of Pbnm orthorhombic SrHfO3. The equilibrium lattice constants of Pbnm orthorhombic SrHfO3 optimized by the localized density approximation (LDA) are in good agreement with experimental values. Electronic structures of Pbnm orthorhombic SrHfO3 have been studied throughout the calculations of band structure, densities of states (DOS) and charge densities. The band structure shows that Pbnm orthorhombic SrHfO3 has direct band gap. The DOS and charge densities of Pbnm orthorhombic SrHfO3 indicate that bonding between Hf and O is mainly covalent whereas bonding between Sr and O is mainly ionic. The complex dielectric function, refractive index, absorption coefficient, energy-loss spectrum, complex conductivity function and reflectivity of Pbnm orthorhombic SrHfO3 have been predicted. The imaginary and real parts of the calculated complex dielectric function are consistent with the experimental measurements for the amorphous SrHfO3. (C) 2010 Elsevier B.V. All rights reserved.