Theoretical and Experimental Solid State Physics

Language: English

Published by LAP LAMBERT Academic Publishing Okt 2014, 2014

3659586439 / 9783659586439

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This item is printed on demand - Print on Demand Titel. Neuware -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.VDM Verlag, Dudweiler Landstraße 99, 66123 Saarbrücken 228 pp. Englisch.…

Seller Inventory # 9783659586439

Title
Theoretical and Experimental Solid State Physics
Author
Uko Ofe
Publisher
LAP LAMBERT Academic Publishing Okt 2014
Publication year
2014
Condition
Neu
Binding
Taschenbuch
Language
English
ISBN 10
3659586439
ISBN 13
9783659586439
Item weight
358 grams
Dimensions
220x150x15 mm

buchversandmimpf2000

Emtmannsberg, BAYE, Germany

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