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Title: | Structural, elastic, electronic and optical properties of Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds via first-principles calculations |
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 flitimein@yahoo.fr Khenata_rabah@yahoo.fr maalidph@yahoo.co.uk somran@ksu.edu.sa |
Keywords: | Ab initio calculations Elastic constants Electronic properties Optical properties Sulvanite compounds |
Issue Date: | Jan-2013 |
Publisher: | American Scientific Publishers |
Citation: | Science of Advanced Materials, vol. 5(1), 2013, pages 97-106 |
Abstract: | 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. |
Description: | Link to publisher's homepage at www.aspbs.com/ |
URI: | http://www.ingentaconnect.com/content/asp/sam/2013/00000005/00000001/art00013?token=005519b8cd484e2e7383a4b3b2570747b5f5f406a2d573a41542a726e2d58464340592f3f3b5726ed27e5 http://dspace.unimap.edu.my:80/dspace/handle/123456789/32900 |
ISSN: | 1947-2935 |
Appears in Collections: | School of Materials Engineering (Articles) |
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Structural, elastic, electronic and optical properties of Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds via first-principles calculations.pdf | 12.24 kB | Adobe PDF | View/Open |
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