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Home  >  Volume 27 (July 2014)

32. Electronic and Structural Properties of CaH_2 Using GGA and GGA + U Approximation with WIEN 2K Codes by Uko Ofe, Michael U. Onuu, and A. B. Udoimuk.Volume27, (July, 2014), pp257 – 262
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Abstract

In this paper, the electronic and the structural (lattice constant) properties of CaH_2, in orthorhombic phase, with Pnma space groups, are calculated using density functional theory. The Kohn-Sham equations were solved using the full-potential linearized augmented plane wave (FP-LAPW) method. Generalized Gradient Approximation (GGA) and GGA+U approximation were used as exchange-correlation potential with the suitable choice of U_eff=U-J, and the orbital dependent functional. It was found that adding Hubbard-U term to GGA improved calculated structural property, energy band structure results, and are in good agreement with experimental results.

Keywords:Exchange –correlation, FP-LAPW, GGA,GGA+U and WIEN 2K

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