Volume 7, Issue 3, August 2014, Pages 1071–1077
Uko Ofe1, Michael U. Onuu2, and A. B. Udoimuk3
1 Department of Science Laboratory Technology (Physics)/Akanu Ibiam Federal Polytechnic, Unwana, Afikpo, Ebonyi State, Nigeria
2 Department of Physics/Geology/Geophysics, Federal University, Ndufu-Alike, Ikwo, Ebonyi State, Nigeria
3 Department of Physics, University of Calabar, Calabar, Cross River State, Nigeria
Original language: English
Copyright © 2014 ISSR Journals. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
In this paper, the electronic and the structural (lattice constant) properties of CaH2, 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 Ueff = U
Author Keywords: Exchange, correlation, FP-LAPW, GGA, GGA+U, WIEN 2K.
Uko Ofe1, Michael U. Onuu2, and A. B. Udoimuk3
1 Department of Science Laboratory Technology (Physics)/Akanu Ibiam Federal Polytechnic, Unwana, Afikpo, Ebonyi State, Nigeria
2 Department of Physics/Geology/Geophysics, Federal University, Ndufu-Alike, Ikwo, Ebonyi State, Nigeria
3 Department of Physics, University of Calabar, Calabar, Cross River State, Nigeria
Original language: English
Copyright © 2014 ISSR Journals. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract
In this paper, the electronic and the structural (lattice constant) properties of CaH2, 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 Ueff = U
Author Keywords: Exchange, correlation, FP-LAPW, GGA, GGA+U, WIEN 2K.
How to Cite this Article
Uko Ofe, Michael U. Onuu, and A. B. Udoimuk, “Electronic and Structural Properties of CaH2 Using GGA and GGA + U Approximation with WIEN 2K Codes,” International Journal of Innovation and Applied Studies, vol. 7, no. 3, pp. 1071–1077, August 2014.
