A Linear Tetrahedron Method of Compton Profiles for Cubic Crystals
キーワード:
Compton profiles,
FLAPW
2002 年 71 巻 3 号 p. 852-859
詳細
2002 年 71 巻 3 号 p. 852-859
A linear tetrahedron method is introduced to calculate directional Compton profiles of valence electrons for cubic crystals. For the two dimensional integration a linear interpolation of both the energy and momentum density is used within each tetrahedron. They cover one 48th of the BZ (Brillouin zone) of each reciprocal vector. The program is linked to the output of FLAPW (full potential linearized augmented-plane-wave) method coded in WIEN97. As an example results for Al are described.
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