All Title Author
Keywords Abstract

Publish in OALib Journal
ISSN: 2333-9721
APC: Only $99


GGA + U Approximation: An Improved Density Functional Theory of Optical Properties of CaH2

DOI: 10.4236/oalib.1107293, PP. 1-5

Subject Areas: Function Theory, Solid Mechanics, Applied Physics

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

Full-Text   Cite this paper   Add to My Lib


In this paper, the optical properties of CaH2, in orthorhombic structure, with space group, , in crystal system (Co2Si-type) have been investigated carefully. The theoretical milieu of the correlation between the dielectric function with other optical constants has been investigated. The real and the imaginary parts of the dielectric function have besides, been inspected accurately. The outcome of the exchange correlation potentials implemented (GGA and GGA U) to the absorption peaks and edges of this insulator (CaH2), have also, been determined. It was noticed that the application of GGA U results in the shift of the first absorption peak caused by the conduction band (imaginary part), thus resulting in the band correlation.

Cite this paper

Ofe, U. , Amana, A. L. and Akonjom, N. A. (2021). GGA + U Approximation: An Improved Density Functional Theory of Optical Properties of CaH2. Open Access Library Journal, 8, e7293. doi:


[1]  Uko, O., Michael, U.O. and Udoimuk, A.B. (2014) Electonic and Structural Properties of CaH2, Using GGA and GGA U Approximations, with WIEN2k Codes. Innovative Space of Scientic Research Journals, 27, 252-262.
[2]  Setten, V., Popa, V.A. and de Wijs, G.A.B. (2007) Electronic Structure and Optical Properties of Lightweight Metal Hydrides. Physics Review, B15, 35204.
[3]  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.
[4]  El. Gridani, A. and Mohammed, E.M. (2000) Electronic and Structural Properties of CaH2: An Nition Hatree-Fock Study. Chemical Physics, 252, 1-8.
[5]  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).
[6]  Mark, F. (2001) Optical Properties Od Solids. Oxford University Press, Oxford.
[7]  Starace, A.F. and Siamak, S. (1982) Random-Phase Approximation to One-Body Transition Metal Element for Open-Shell Atoms. Physics Review, A25, 2135.
[8]  Nussenzveig, H.M. (1972) Casualty and Dispersion Relations. New York Academic, New York, 45.


comments powered by Disqus

Contact Us


WhatsApp +8615387084133

WeChat 1538708413