Uko Ofe
Federal Polytechnic, Unwana
Afikpo, Nigeria
Department Of Physics
Abstract:
In this paper, the electronic and structural (Lattice Constant) properties of LiH are calculated, using density functional theory. The Kohn-Sham equations were solved using full potential-linearized augmented plane wave (FP-LAPW). Generalized Gradient Approximation (GGA) and GGA + U approximations are used as the exchange - correlation potential in this study. It was found that adding Hubbard – U term to GGA improved calculated structural property, energy band structure results are in better agreement with the experimental data.
To download the article click on the link below:
http://www.journalofsciences-technology.org/archive/2014/sep_vol_3_no_9/2558261391616169.pdf
Federal Polytechnic, Unwana
Afikpo, Nigeria
Department Of Physics
Abstract:
In this paper, the electronic and structural (Lattice Constant) properties of LiH are calculated, using density functional theory. The Kohn-Sham equations were solved using full potential-linearized augmented plane wave (FP-LAPW). Generalized Gradient Approximation (GGA) and GGA + U approximations are used as the exchange - correlation potential in this study. It was found that adding Hubbard – U term to GGA improved calculated structural property, energy band structure results are in better agreement with the experimental data.
To download the article click on the link below:
http://www.journalofsciences-technology.org/archive/2014/sep_vol_3_no_9/2558261391616169.pdf
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