Open AccessELECTRONIC STRUCTURE OF CHALCOGEN COMPOUNDS CdSe, CdTe AND SnSe
Author(s) -
Wenhui Duan,
Gu Bing-Lin,
Zhu Jia-Lin
Publication year - 1990
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.39.437
Subject(s) - chalcogen , cadmium telluride photovoltaics , electronic structure , materials science , crystal structure , spheres , crystal (programming language) , local density approximation , condensed matter physics , zinc , symmetry (geometry) , crystallography , chemical physics , molecular physics , physics , nanotechnology , chemistry , computer science , geometry , mathematics , astronomy , programming language , metallurgy
The electronic structure of CdSe, CdTe and SnSe are studied using the first-principle scalar-relativistic LMTO-ASA method in the local-density approximation. In the calculation, extra "empty" spheres are introduced on high-symmetry interstitial sites in zinc-blende crystal structure and NaCl crystal structure, and a correction for the leading non-spherical component of the crystal potential is incorporated. The calculated results are compared with the experiment and other non-self consistent calculation.