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DFT investigations of structural and electronic properties of gallium arsenide (GAAS)

Anua, N. Najwa and Ahmed, Rashid and Saeed, Mohammad Alam and Shaari, Amiruddin and Ul Haq, Bakhtiar (2012) DFT investigations of structural and electronic properties of gallium arsenide (GAAS). AIP Conference Proceedings, 1482 . pp. 64-68. ISSN 0094-243X

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Official URL: http://dx.doi.org/10.1063/1.4757439

Abstract

First principles calculations for structural and electronic properties of GaAs have been reported using a full potential linearized augmented plane wave (FP-LAPW) scheme of calculations developed within density functional theory (DFT). We use in this study local density approximation (LDA), Perdew-Burke-Ernzerhof parameterized generalized gradient approximation (PBE-GGA), Wu-Cohen parameterized GGA (WC-GGA) executed in WIEN2k code. In addition, to calculate band structure with high accuracy we used modified Becke-Johnson exchange potential (MBJ) + LDA approach. Our calculated lattice constant with GGA-WC is in good agreement to experimental value than LDA and PBE-GGA. Whereas our calculations for the band structure show that MBJ+ LDA approach gives much better results for band gap value as compared to other exchange correlation approaches.

Item Type:Article
Uncontrolled Keywords:AIP
Subjects:T Technology > TL Motor vehicles. Aeronautics. Astronautics
Divisions:Science
ID Code:46812
Deposited By: Haliza Zainal
Deposited On:22 Jun 2015 13:56
Last Modified:20 Sep 2017 16:37

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