Staff View: Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A = Li, Na, K and Rb): An ab initio study

Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A = Li, Na, K and Rb): An ab initio study

Link to publisher's homepage at http://www.elsevier.com

Saved in:

Bibliographic Details
Main Authors:	Bouhemadou, A., Boudrifa, O., Guechi, N., Khenata, N., Yarub, Al-Douri, Uğur, Ş, Ghebouli, B., Bin-Omran, S.
Other Authors:	a_bouhemadou@yahoo.fr
Format:	Article
Language:	English
Published:	Elsevier 2014
Subjects:	Cu-based oxides Ab initio calculations Elastic constants Electronic properties Chemical bonding Pressure effect
Online Access:	http://dspace.unimap.edu.my:80/dspace/handle/123456789/32926
Tags:	Add Tag No Tags, Be the first to tag this record!

id	my.unimap-32926
record_format	dspace
spelling	my.unimap-329262014-03-20T08:41:24Z Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A = Li, Na, K and Rb): An ab initio study Bouhemadou, A. Boudrifa, O. Guechi, N. Khenata, N. Yarub, Al-Douri Uğur, Ş Ghebouli, B. Bin-Omran, S. a_bouhemadou@yahoo.fr Cu-based oxides Ab initio calculations Elastic constants Electronic properties Chemical bonding Pressure effect Link to publisher's homepage at http://www.elsevier.com Ab initio total energy calculations were performed to study in details the structural, elastic, electronic, chemical bonding and optical properties of Cu-based ternary oxides ACuO (A = Li, Na, K and Rb). Optimized atomic coordinates and lattice constants agree well with the existing experimental and theoretical data. Numerical estimations of the six independent elastic constants Cij and their related properties for monocrystalline ACuO were obtained. A set of elastic moduli for polycrystalline ACuO, namely bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio σ, Lamé coefficients λ and Debye temperature θD were evaluated. Band structure, total and site-projected l-decomposed densities of states, charge-carrier effective masses, charge transfers and charge density distribution maps were obtained; analyzed and compared with the available theoretical data. Complex dielectric function, refractive index, extinction coefficient, reflectivity and loss function spectra were calculated with an incident radiation polarized parallel to both [1 0 0] and [0 0 1] crystalline directions. 2014-03-20T08:41:24Z 2014-03-20T08:41:24Z 2014-01 Article Computational Materials Science, vol.81, 2014, pages 561–574 0927-0256 http://dspace.unimap.edu.my:80/dspace/handle/123456789/32926 http://www.sciencedirect.com/science/article/pii/S0927025613005351 http://dx.doi.org/10.1016/j.commatsci.2013.09.011 en Elsevier
institution	Universiti Malaysia Perlis
building	UniMAP Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Malaysia Perlis
content_source	UniMAP Library Digital Repository
url_provider	http://dspace.unimap.edu.my/
language	English
topic	Cu-based oxides Ab initio calculations Elastic constants Electronic properties Chemical bonding Pressure effect
spellingShingle	Cu-based oxides Ab initio calculations Elastic constants Electronic properties Chemical bonding Pressure effect Bouhemadou, A. Boudrifa, O. Guechi, N. Khenata, N. Yarub, Al-Douri Uğur, Ş Ghebouli, B. Bin-Omran, S. Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A = Li, Na, K and Rb): An ab initio study
description	Link to publisher's homepage at http://www.elsevier.com
author2	a_bouhemadou@yahoo.fr
author_facet	a_bouhemadou@yahoo.fr Bouhemadou, A. Boudrifa, O. Guechi, N. Khenata, N. Yarub, Al-Douri Uğur, Ş Ghebouli, B. Bin-Omran, S.
format	Article
author	Bouhemadou, A. Boudrifa, O. Guechi, N. Khenata, N. Yarub, Al-Douri Uğur, Ş Ghebouli, B. Bin-Omran, S.
author_sort	Bouhemadou, A.
title	Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A = Li, Na, K and Rb): An ab initio study
title_short	Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A = Li, Na, K and Rb): An ab initio study
title_full	Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A = Li, Na, K and Rb): An ab initio study
title_fullStr	Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A = Li, Na, K and Rb): An ab initio study
title_full_unstemmed	Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A = Li, Na, K and Rb): An ab initio study
title_sort	structural, elastic, electronic, chemical bonding and optical properties of cu-based oxides acuo (a = li, na, k and rb): an ab initio study
publisher	Elsevier
publishDate	2014
url	http://dspace.unimap.edu.my:80/dspace/handle/123456789/32926
_version_	1643797030521274368
score	13.222552

Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A = Li, Na, K and Rb): An ab initio study

Similar Items