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FeS2(pyrite)电子结构与光学性质的密度泛函计算
引用本文:肖奇,邱冠周,覃文庆,王淀佐.FeS2(pyrite)电子结构与光学性质的密度泛函计算[J].光学学报,2002,22(12):501-1506.
作者姓名:肖奇  邱冠周  覃文庆  王淀佐
作者单位:中南大学矿物系无机材料研究所,长沙,410083
基金项目:全国优秀博士论文专项基金(200047)
摘    要:采用局域密度近似的自洽密度泛函理论计算了FeS2的电子结构与光学性质。费米能级附近区域的能带与态密度计算表明价带极大值在X(100)点和导带极小值在G(000)点,直接带隙和音接带隙分别为0.74eV、0.6eV。并用电子结构信息精确计算了介质极化矩阵元,从而给出了FeS2的介电函数虚部及相关光学参量,理论结果与实验符合甚佳。

关 键 词:计算  密度泛函理论  电子结构  光学性质  二硫化铁  太阳能电池材料
收稿时间:2001/7/23

Density Functional Calculation of Electronic Structure and Optical Properties of FeS2 (Pyrite)
Xiao Qi Qiu Guanzhou Qin Wenqing Wang Dianzuo.Density Functional Calculation of Electronic Structure and Optical Properties of FeS2 (Pyrite)[J].Acta Optica Sinica,2002,22(12):501-1506.
Authors:Xiao Qi Qiu Guanzhou Qin Wenqing Wang Dianzuo
Abstract:The electronic structure of FeS2 (pyrite) has been studied using self-consistent density-functional theory within the local density approximation (LDA). The calculated band structure and density of states in the region around the Fermi energy show that valence-band maximum (VBM) is at the X point (100), and the conduction-band minimum (CBM) is at G (000). The indirect and direct band gaps are 0. 60 eV and 0. 74 eV, respectively. Moreover, with electronic structure information, polarization matrix elements of the medium have been calculated precisely. The imaginary part of dielectric function and other optical parameters have been given. Theoretical results are in good agreement with experiment.
Keywords:density functional theory  electronic structure  optical property  Fe^Cpyrite)  
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