Electronic Band Profile and Optical Response of Spinel MgIn<sub>2</sub>O<sub>4</sub> through Modified Becke–Johnson Potential

doi:10.1088/0256-307X/30/6/067401

Chin. Phys. Lett.

2013, Vol. 30

Issue (6): 067401 DOI: 10.1088/0256-307X/30/6/067401

CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES

Electronic Band Profile and Optical Response of Spinel MgIn₂O₄ through Modified Becke–Johnson Potential

A. Manzar¹, G. Murtaza^2**, R. Khenata^3,4, S. Muhammad¹, Hayatullah¹

¹Department of Physics, Hazara University Mansehra, KPK, Pakistan
²Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan
³LPQ3M Laboratory, Institute of Science and Technology, University of Mascara, Algeria
⁴Department of Physics and Astronomy, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia

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A. Manzar, G. Murtaza, R. Khenata et al 2013 Chin. Phys. Lett. 30 067401

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Abstract We employ the first-principles technique based on the modified Becke–Johnson (BJ) exchange potential for the prediction of the electronic band structure, optical properties, and electron density of the cubic MgIn₂O₄ spinel compound. It is found that the calculated band gap value with the modified BJ approximation is significantly improved over the results based on the generalized gradient approximation and the local density approximation in comparison to the experimental data. The band gap dependent optical parameters such as the dielectric constant, refractive index, reflectivity, optical conductivity, and electron density are predicted. The optical response suggests that MgIn₂O₄ is an applicant material in optoelectronic devices in various parts of the energy spectrum like MgAl₂O₄ and MgGa₂O₄.

Received: 10 February 2013 Published: 31 May 2013

PACS:	74.20.Pq	(Electronic structure calculations)
	74.25.Gz	(Optical properties)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

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https://cpl.iphy.ac.cn/10.1088/0256-307X/30/6/067401 OR https://cpl.iphy.ac.cn/Y2013/V30/I6/067401

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	A. Manzar
	G. Murtaza
	R. Khenata
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	Hayatullah

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