Reshak, Ali Hussain and Kamarudin, H. and Auluck, S. and Kityk, I. V. (2012) Bismuth in gallium arsenide: Structural and electronic properties of GaAs1-xBix alloys. Journal of Solid State Chemistry, 186. 47-53. ISSN 0022-4596

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The structural and electronic properties of cubic GaAs(1-x)Bix alloys with bismuth concentration 0.0, 0.25, 0.50, 0.75 and 1.0 are studied using the 'special quasi-random structures' (SQS) approach of Zunger along with the generalized gradient approximation (GGA) and the Engel-Vosko generalized gradient approximation (EV-GGA). The lattice constant, bulk modulus, derivative of bulk modulus and energy gap vary with bismuth concentration nonlinearly. The present calculations show that the band gap decreases substantially with increasing bismuth concentration and that spin-orbit coupling influences the nature of bonding at high Bi concentrations.

Item Type: Article
Additional Information: Copyright for this article belongs to M/s Elsevier.
Subjects: Chemistry > Inorganic Chemistry
Chemistry > Physical Chemistry
Depositing User: Users 27 not found.
Date Deposited: 06 Feb 2020 07:10
Last Modified: 06 Feb 2020 07:10

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