GGA + U Study of the Optical Properties of α-MgH2

Uko Ofe , Nsed Ayip Akonjom1
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+ 1 AuthorsJulie C. Ogbulezie1
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Abstract
In this paper, the optical properties of α-MgH2, in rutile structure, i.e., space group ( ) in tetragonal system, have been discussed. The theoretical background of the relation between the dielectric function and other optical constants has been presented. The real and the imaginary parts of the dielectric function have also been investigated. The effects of the exchange-correlation potentials employed (GGA and GGA+U), on the absorption peaks and edges of this compound have, also, been discussed. It was found that application of GGA+U approximation resulted in the shift of the absorption peak due to consequent shift in the conduction band.
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