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中国物理学会期刊

GaAs和AlAs光学声子形变势的第一性原理研究

CSTR: 32037.14.aps.39.282

FIRST PRINCIPLE STUDY OF OPTICAL-PHONON DEFORMA-TION POTENTIALS ON Λ-AXIS FOR GaAs AND AlAs

CSTR: 32037.14.aps.39.282
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  • 本文以冻结声子近似模型,采用空球随原子球位移的冻结势近似的LMTO-ASA计算方案,研究了GaAs和AlAs布里渊区Λ轴的光学声子形变势的计算,得到Γ点和Λ轴光学声子形变势d0,d30,d10(val)和d10(comd)的第一性原理的计算结果。研究中着重从GaAs和AlAs的Λ轴光学声子形变势随k点的变化趋势,从光学声子形变势在Γ点附近满足的关系,以及从不同计算方法对d0的计算结果与实验结果的比

     

    Ab initio calculations of optical-phonon deformation potentials (ODP)d30, d10 (val) and d10 (cond) on Λ-axis in Brillioun zone for the compounds GaAs and AlAs are reported. The study is based on a frozenphonon model and using the LMTO-ASA method with a frozen-potential approximation, in which the displacement of the empty sphere was considered +o match its atomic sphere partners. The validity of our method and results have been verified with the aid of calculations for wave-vector dependence of the ODPs on Λ-asix, the numerical test to the expressions about d0 VS d30 and d10 VS d10 (val) near Γ point and an extensive comprison with various calculations as well as the experiment.

     

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