TITLE:
GGA + U Study of the Optical Properties of LiH
AUTHORS:
Uko Ofe, Anthony Lordson Amana, Nsed A. Akonjom
KEYWORDS:
Dielectric Function, Optical Properties, GGA + U and GGA Approximations
JOURNAL NAME:
Open Access Library Journal,
Vol.8 No.9,
September
23,
2021
ABSTRACT: In this paper, the optical properties of Lithium hydride (LiH), in rocksalt structure, with space group, Fm3m, in cubic (FCC) system, have been discussed. The theoretical background of the relation between the dielectric function, and, other optical constants has been examined. The real and imaginary parts of the dielectric function have also been scrutinized. The consequences of the exchange correlation potentials (GGA and GGA + U) applied to the absorption peaks and edges of the compound have also been spoken of. It was observed, at the application of GGA + U and GGA to the first absorption edge matched together; but there was overt difference in fine structure at higher energies due to the presence of the former exchange correlation approximation.