期刊
RADIATION PHYSICS AND CHEMISTRY
卷 77, 期 4, 页码 391-400出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.radphyschem.2007.12.011
关键词
X-ray scattering; density functional theory; electron momentum densities; IV-VI semiconductors
First ever isotropic experimental Compton profiles of GeS and GeSe are presented. Moreover, we present Compton profiles, energy bands and density of states (DOS) using Hartree-Fock, density functional and pseudopotential schemes. It is seen that the Hartree-Fock and density functional theories show a reasonable agreement with the experiment. The equal-valence-electron-density profiles show that GeS is more ionic than GeSe. We have also reported energy bands and DOS using full potential linearized augmented plane-wave method. (C) 2007 Elsevier Ltd. All rights reserved.
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