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Structural, elastic, electronic and optical properties of Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds via first-principles calculations

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Main Authors: K., Bougherara, F., Litimein, Rabah, Khenata, Prof. Dr., Ercan, Uçgun, Hamza Yaşar, Ocak, Şule, Uǧur, Gökay, Uǧur, Ali Hussain, Reshak, Prof. Dr., Fethi, Soyalp, Saad, Binomran
Other Authors: flitimein@yahoo.fr
Format: Article
Language:English
Published: American Scientific Publishers 2014
Subjects:
Ab initio calculations
Elastic constants
Electronic properties
Optical properties
Sulvanite compounds
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/32900
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spelling my.unimap-329002014-06-27T14:23:54Z Structural, elastic, electronic and optical properties of Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds via first-principles calculations K., Bougherara F., Litimein Rabah, Khenata, Prof. Dr. Ercan, Uçgun Hamza Yaşar, Ocak Şule, Uǧur Gökay, Uǧur Ali Hussain, Reshak, Prof. Dr. Fethi, Soyalp Saad, Binomran flitimein@yahoo.fr Khenata_rabah@yahoo.fr maalidph@yahoo.co.uk somran@ksu.edu.sa Ab initio calculations Elastic constants Electronic properties Optical properties Sulvanite compounds Link to publisher's homepage at www.aspbs.com/‎ The structural and optoelectronic properties of the cubic Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds have been calculated using a full-potential augmented plane wave plus local orbitals (FP-APW+lo) method within the density functional theory. The exchange-correlation potential was treated with the generalized gradient approximation of Wu and Cohen (WC-GGA) to calculate the total energy. Moreover, the Engel-Vosko generalized gradient approximation (EV-GGA) and the modified Becke-Johnson potential (TB-mBJ) were also applied for the electronic and optical properties. The ground state properties, including, lattice constants, bulk modulus are in reasonable agreement with the available experimental and theoretical data. The elastic constants Cij are computed using the total energy variation versus strain technique. The polycrystalline elastic moduli, namely; shear modulus, Young's modulus, Poisson's ratio and anisotropic factor were derived from the obtained single-crystal elastic constants. As a result, brittleness behaviour of these compounds is interpreted via the calculated elastic constants Cij. The calculations of the electronic band structure show that these compounds have an indirect energy band gap (R-X) and the TB-mBJ approximation yields larger fundamental band gaps compared to those of WC-GGA and EV-GGA. The dielectric function, refractive index, extinction coefficient, reflectivity, and energy loss function were calculated for radiation up to 45 eV. 2014-03-20T04:04:20Z 2014-03-20T04:04:20Z 2013-01 Article Science of Advanced Materials, vol. 5(1), 2013, pages 97-106 1947-2935 http://www.ingentaconnect.com/content/asp/sam/2013/00000005/00000001/art00013?token=005519b8cd484e2e7383a4b3b2570747b5f5f406a2d573a41542a726e2d58464340592f3f3b5726ed27e5 http://dspace.unimap.edu.my:80/dspace/handle/123456789/32900 en American Scientific Publishers
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 Ab initio calculations
Elastic constants
Electronic properties
Optical properties
Sulvanite compounds
spellingShingle Ab initio calculations
Elastic constants
Electronic properties
Optical properties
Sulvanite compounds
K., Bougherara
F., Litimein
Rabah, Khenata, Prof. Dr.
Ercan, Uçgun
Hamza Yaşar, Ocak
Şule, Uǧur
Gökay, Uǧur
Ali Hussain, Reshak, Prof. Dr.
Fethi, Soyalp
Saad, Binomran
Structural, elastic, electronic and optical properties of Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds via first-principles calculations
description Link to publisher's homepage at www.aspbs.com/‎
author2 flitimein@yahoo.fr
author_facet flitimein@yahoo.fr
K., Bougherara
F., Litimein
Rabah, Khenata, Prof. Dr.
Ercan, Uçgun
Hamza Yaşar, Ocak
Şule, Uǧur
Gökay, Uǧur
Ali Hussain, Reshak, Prof. Dr.
Fethi, Soyalp
Saad, Binomran
format Article
author K., Bougherara
F., Litimein
Rabah, Khenata, Prof. Dr.
Ercan, Uçgun
Hamza Yaşar, Ocak
Şule, Uǧur
Gökay, Uǧur
Ali Hussain, Reshak, Prof. Dr.
Fethi, Soyalp
Saad, Binomran
author_sort K., Bougherara
title Structural, elastic, electronic and optical properties of Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds via first-principles calculations
title_short Structural, elastic, electronic and optical properties of Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds via first-principles calculations
title_full Structural, elastic, electronic and optical properties of Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds via first-principles calculations
title_fullStr Structural, elastic, electronic and optical properties of Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds via first-principles calculations
title_full_unstemmed Structural, elastic, electronic and optical properties of Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds via first-principles calculations
title_sort structural, elastic, electronic and optical properties of cu3tmse4 (tm = v, nb and ta) sulvanite compounds via first-principles calculations
publisher American Scientific Publishers
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/32900
_version_ 1643797025993523200
score 13.214268

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