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中国物理学会期刊

ReSi1.75电子结构的第一性原理研究

CSTR: 32037.14.aps.56.4891

First principles study of the electronic structure of ReSi1.75

CSTR: 32037.14.aps.56.4891
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  • 基于第一性原理全势线性缀加平面波方法和局域密度近似(LDA),对ReSi1.75的基态晶格属性进行了研究. 结构优化的结果表明,ReSi1.75的基态平衡晶格常数比实验值小约0.6%. 在LDA计算基础上,考虑局域的Re的d电子库仑作用,用LDA+U方法计算了ReSi1.75的电子结构,发现当Ueff=U-J=4.4eV时,能带结构呈半导体性质. 具有0.12eV

     

    First principles full-potential linearized augmented plane wave method with local density approximation (LDA) was applied to calculate the ground state properties of ReSi1.75 crystal. Optimized results show that the equilibrium lattice constant of ReSi1.75 is smaller than experimental data by about 0.6%. On the basis of LDA results, LDA+U method was used to calculate the electronic structure. When Ueff=U-J=4.4eV, ReSi1.75 has a narrow gap semiconductor band structure with an indirect gap of 0.12 eV and a direct gap of 0.36eV. Effective mass calculation shows the highly anisotropic character of ReSi1.75 crystals. The density of sates changes sharply near Fermi level,thus the thermoelectric properties can be improved by doping.

     

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