Theoretical and Experimental Solid State Physics: Electronic and Structural properties of Alkali and Alkaline Hydrides using Density Functional Theory - Couverture souple

Ofe, Uko

 
9783659586439: Theoretical and Experimental Solid State Physics: Electronic and Structural properties of Alkali and Alkaline Hydrides using Density Functional Theory
Couverture souple
ISBN 10 : 3659586439 ISBN 13 : 9783659586439
Editeur : LAP LAMBERT Academic Publishing, 2014

Synopsis

Density Functional Theory has proved to be a fast and efficient method for calculating various properties of solid insulating materials. From our studies, we have observed that calculations of the structural and electronic properties of alkali metal hydrides LiH, NaH, KH, RbH and CsH) and alkaline earth metal hydrides (BeH2, MgH2, CaH2, SrH2 and BaH2) reveal the exact problem with the description for these compounds within PBE formulation of generalized gradient approximation (GGA), which is our principal focus.Generally, for the hydrides accurate calculation of the band gap requires computationally extensive approach as GW method or time-dependent DFT. In this work, a new and more efficient method, GGA + U, which significantly improves the description of the electronic structure in DFT has been used; thus, in this proposed method, our results were in agreement with other theoretical and experimental results obtained by other investigators. GGA+U approach is based on the Hubbard model applied for exchange-correlation function to hydrogen atoms, even though the metal hydrides are not strongly correlated materials.

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Présentation de l'éditeur

Density Functional Theory has proved to be a fast and efficient method for calculating various properties of solid insulating materials. From our studies, we have observed that calculations of the structural and electronic properties of alkali metal hydrides LiH, NaH, KH, RbH and CsH) and alkaline earth metal hydrides (BeH2, MgH2, CaH2, SrH2 and BaH2) reveal the exact problem with the description for these compounds within PBE formulation of generalized gradient approximation (GGA), which is our principal focus.Generally, for the hydrides accurate calculation of the band gap requires computationally extensive approach as GW method or time-dependent DFT. In this work, a new and more efficient method, GGA + U, which significantly improves the description of the electronic structure in DFT has been used; thus, in this proposed method, our results were in agreement with other theoretical and experimental results obtained by other investigators. GGA+U approach is based on the Hubbard model applied for exchange-correlation function to hydrogen atoms, even though the metal hydrides are not strongly correlated materials.

Biographie de l'auteur

Dr. Uko Ofe did his B.Sc(Mathematics)from the University of Nigeria Nsukka; his M.sc (Theoretical Nuclear Physics) from the University of Calabar, Nigeria; and obtained his PhD (Theoretical and Experimental Solid State Physics)from the same university. He has published papers on topics in Density Functional Theory in reputable journals.

Les informations fournies dans la section « A propos du livre » peuvent faire référence à une autre édition de ce titre.

Éditeur
LAP LAMBERT Academic Publishing
Date d'édition
2014
Langue
anglais
ISBN 10 
3659586439
ISBN 13 
9783659586439
Reliure
Broché
Nombre de pages
228
Coordonnées du fabricant
non disponible
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