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International Journal of Innovation and Applied Studies
ISSN: 2028-9324     CODEN: IJIABO     OCLC Number: 828807274     ZDB-ID: 2703985-7
 
 
Friday 25 May 2018

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  Call for Papers - May 2018     |     Now IJIAS is indexed in EBSCO, ResearchGate, ProQuest, Chemical Abstracts Service, Index Copernicus, IET Inspec Direct, Ulrichs Web, Google Scholar, CAS Abstracts, J-Gate, UDL Library, CiteSeerX, WorldCat, Scirus, Research Bible and getCited, etc.  
 
 
 

Electronic and Structural Properties of CaH2 Using GGA and GGA + U Approximation with WIEN 2K Codes


Volume 7, Issue 3, August 2014, Pages 1071–1077

 Electronic and Structural Properties of CaH2 Using GGA and GGA + U Approximation with WIEN 2K Codes

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

Received 26 June 2014

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.