FIRST-PRINCIPLES STUDY OF STRUCTURAL AND ELECTRONIC-PROPERTIES OF BSB

Citation
M. Ferhat et al., FIRST-PRINCIPLES STUDY OF STRUCTURAL AND ELECTRONIC-PROPERTIES OF BSB, Journal of physics. Condensed matter, 10(36), 1998, pp. 7995-8006
Citations number
29
Categorie Soggetti
Physics, Condensed Matter
ISSN journal
09538984
Volume
10
Issue
36
Year of publication
1998
Pages
7995 - 8006
Database
ISI
SICI code
0953-8984(1998)10:36<7995:FSOSAE>2.0.ZU;2-#
Abstract
We have performed the first ab initio investigation of the boron compo und BSb with zinc-blende structure, and have compared its structural a nd electronic properties with those of other boron compounds such as B N, BP, and BAs. The calculations are performed using a planewave expan sion within the local density approximation and the pseudopotential ap proximation. Results are given for the lattice constant, bulk modulus, band structure, and total valence charge density. The electronic band structure of BSb proved to have features that differ from those of ot her III-V materials. It is found that BSb is less ionic than other III -V compounds, with an indirect band gap, and presents the same anomalo us behaviour as BP and BAs.