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First principles study of structural and electronic properties of Be x Zn 1– x S and Be x Zn 1– x Te alloys
Author(s) -
Ameri M.,
Rached D.,
Rabah M.,
El Haj Hassan F.,
Khenata R.,
DouiAici M.
Publication year - 2008
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/pssb.200743128
Subject(s) - bowing , band gap , local density approximation , density functional theory , condensed matter physics , ground state , electronic structure , tin , crossover , electronic band structure , atomic orbital , chemistry , materials science , physics , computational chemistry , atomic physics , quantum mechanics , philosophy , theology , organic chemistry , artificial intelligence , computer science , electron
We present the results of first‐principles study of the structural and electronic properties of Be x Zn 1– x S and Be x Zn 1– x Te alloys for different concentrations x . The computational method is based on the full‐potential muffin‐tin orbitals method (FP‐LMTO) in the framework of density‐functional theory (DFT). The exchange and correlation energy is described in the local density approximation (LDA) using Perdew–Wang parameterization. We have investigated the effect of composition on the ground‐state properties, band gap and effective mass. We report the results concerning the variation of the gaps and crossover of the direct, indirect bandgap and the bowing. Using the approach of Zunger and coworkers, the microscopic origins of bandgap bowing have been detailed and explained. A reasonable agreement is found from the comparison of our results with other theoretical calculations. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)