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

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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
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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 13.214268

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