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Energetic and Electronic Structure of the Hypothetical Cubic Zincblende‐Like Semiconductors GeC and SnC
Author(s) -
Benzair A.,
Aourag H.
Publication year - 2002
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/1521-3951(200206)231:2<411::aid-pssb411>3.0.co;2-a
Subject(s) - density functional theory , plane wave , semiconductor , band gap , local density approximation , electronic band , lattice (music) , electronic band structure , condensed matter physics , electronic structure , lattice constant , materials science , chemistry , computational chemistry , physics , quantum mechanics , optoelectronics , diffraction , acoustics
First‐principles all‐electron total‐energy calculations of the structural and electronic properties for the group‐IV zincblende‐like compounds GeC, SnC using the full‐potential linearized plane wave (FP‐LAPW) approach within the density functional theory (DFT) in the local density approximation (LDA) and the generalized gradient approximation (GGA) are presented. We have investigated the electronic properties and it is found that GeC like SiC, is a wide band gap semiconductor with an indirect band gap. We have also studied the effects of expansion of the lattice on band‐edge levels in these compounds. The effects of different forms of the correlation energy functional on the results are also discussed. The results are compared with the few existing measurements and other theoretical calculations.