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GGA + U Study of the Optical Properties of LiH

DOI: 10.4236/oalib.1107376, PP. 1-5

Subject Areas: Particle Physics, Modern Physics, Applied Physics

Keywords: Dielectric Function, Optical Properties, GGA U and GGA Approximations

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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.

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Ofe, U. , Amana, A. L. and Akonjom, N. A. (2021). GGA + U Study of the Optical Properties of LiH. Open Access Library Journal, 8, e7376. doi:


[1]  Anderson, O.K. (1975) Linear Methods in Band Theory. Physical Review B, 12, 3060.
[2]  Setten, V., Popa, V.A. and de Wijs, G.A.B. (2007) Electronic Structure and Optical Properties of Lightweight Metal Hydrides. Physical Review B, 15, 35204.
[3]  Uko, O., Michael, U.O. and Udoimuk, A.B. (2014) Electronic and Structural Properties of CaH2, Using GGA and GGA U Approximations, with WIEN2k Codes. Innovative Space of Scientific Research Journals, 27, 252-262.
[4]  Wu, H., Zhou, W., Udovic, T.J., Rush, J.J. and Yildirim, J.J. (2007) Structure and Vibrational Spectra of Calcium Hydroxide and Deuteride. Journal of Alloys and Compound, 436, 51-52.
[5]  Blaha, P., Schwarz, K. and Madsen, G.K. (2001) Electronic Calculations of Solid Using WIEN2K Package for Material Sciences. Computer Physics Communications, 147, 71-76.
[6]  Ambrosch-Daxl, C. and Sofo, J.O. (2006) Linear Properties of Solids within the Full-Potential Linearized Augmented Plane Wave Method. Physics, Institute for Computational and Data Sciences (ICDS), Material Research Institute (MRI).
[7]  Starace, A.F. and Siamak, S. (1982) Random-Phase Approximation to One-Body Transition Metal Element for Open-Shell Atoms. Physics Review A, 25, 2135.
[8]  El Gridani, A. and Mohammed, E.M. (2000) Electronic and Structural Properties of CaH2: An Nition Hatree-Fock Study. Chemical Physics, 252, 1-8.


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