NON-MUFFIN-TIN ATOMIC SCATTERING-MATRICES FOR SEMICONDUCTOR LEED-CALCULATIONS

被引:3
作者
PEETZ, JV
SCHATTKE, W
机构
[1] Institut für Theoretische Physik, Universität Kiel, D-24118 Kiel
关键词
D O I
10.1016/0368-2048(94)02114-7
中图分类号
O433 [光谱学];
学科分类号
0703 ; 070302 ;
摘要
Non-muffin-tin Potentials for LEED-calculations can be treated by the integration of the Lippmann-Schwinger equation as described by Nagano and Tong. We have solved this coupled system of equations numerically with a code for ordinary differential equations. The general scattering potential is generated by superimposing atomic Clementi-Roetti densities and Coulomb potentials for a cluster of crystal atoms. The exchange potential is modeled as a function of the superimposed electron density. Both, energy-dependent and energy-independent exchange potentials are investigated. The spherical wave decomposition of the potential entering the angular momentum representation of the Lippmann-Schwinger equation is performed with an efficient numerical integration algorithm. Spherical wave components of the superposition potential are shown to emphasize their influence on the LEED-calculation. Scattering amplitudes of this potential model are computed and compared with those of standard muffin-tin phase shifts of GaAs. Especially, surface configurations are considered within this procedure.
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页码:167 / 173
页数:7
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