The Effect of GGA + U on the Structural and Electronic Properties of LIH

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Author(s) Uko Ofe
Pages 514-518
Volume 3
Issue 9
Date September, 2014
Keywords Exchange correlation , FP- LAPW, GGA and GGA+U
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.

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