Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation
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my.unimap-353892014-06-11T10:31:03Z Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation Ali Hussain, Reshak, Prof. Dr. Sikander, Azam maalidph@yahoo.co.uk sikander.physicst@gmail.com Electronic charge density Electronic structure Fermi surface and optical Properties DFT Link to publisher's homepage at http://www.elsevier.com/ The band structure, density of states, electronic charge density, Fermi surface and optical properties of Sm2NiMnO6 compound have been investigated with the support of density functional theory (DFT). The atomic positions of Sm2NiMnO6 compound were optimized by minimizing the forces acting on the atoms, using the full potential linear augmented plane wave method. We employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA) to treat the exchange correlation potential by solving Kohn-Sham equations. The calculation shows that the compound is metallic with strong hybridization near the Fermi energy level (EF). The calculated density of states at the EF is about 21.60, 2452 and 2621 states'eV, and the bare linear low-temperature electronic specific heat coefficient (y) is found to be 3.74, 4.25 and 4.54 mJ/mol K2 for EVGGA, GGA and LDA, respectively. The Fermi surface is composed of two sheets. The bonding features of the compounds are analyzed using the electronic charge density in the (011) crystallographic plane. The dispersion of the optical constants was calculated and discussed. 2014-06-11T10:14:00Z 2014-06-11T10:14:00Z 2013-09 Article Journal of Magnetism and Magnetic Materials, vol. 342, 2013, pages 80-86 0304-8853 http://ezproxy.unimap.edu.my:2067/science/article/pii/S0304885313002904 http://dspace.unimap.edu.my:80/dspace/handle/123456789/35389 10.1016/j.jmmm.2013.04.060 en Elsevier BY. |
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Electronic charge density Electronic structure Fermi surface and optical Properties DFT |
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Electronic charge density Electronic structure Fermi surface and optical Properties DFT Ali Hussain, Reshak, Prof. Dr. Sikander, Azam Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation |
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Link to publisher's homepage at http://www.elsevier.com/ |
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maalidph@yahoo.co.uk |
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maalidph@yahoo.co.uk Ali Hussain, Reshak, Prof. Dr. Sikander, Azam |
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Article |
author |
Ali Hussain, Reshak, Prof. Dr. Sikander, Azam |
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Ali Hussain, Reshak, Prof. Dr. |
title |
Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation |
title_short |
Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation |
title_full |
Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation |
title_fullStr |
Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation |
title_full_unstemmed |
Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation |
title_sort |
electronic band structure and specific features of sm2nimno6 compound: dft calculation |
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Elsevier BY. |
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2014 |
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http://dspace.unimap.edu.my:80/dspace/handle/123456789/35389 |
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1643797780331757568 |
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13.19449 |