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Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation

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Main Authors: Ali Hussain, Reshak, Prof. Dr., Sikander, Azam
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: Elsevier BY. 2014
Subjects:
Electronic charge density
Electronic structure
Fermi surface and optical
Properties
DFT
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/35389
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spelling 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.
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 Electronic charge density
Electronic structure
Fermi surface and optical
Properties
DFT
spellingShingle 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
description Link to publisher's homepage at http://www.elsevier.com/
author2 maalidph@yahoo.co.uk
author_facet maalidph@yahoo.co.uk
Ali Hussain, Reshak, Prof. Dr.
Sikander, Azam
format Article
author Ali Hussain, Reshak, Prof. Dr.
Sikander, Azam
author_sort 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
publisher Elsevier BY.
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/35389
_version_ 1643797780331757568
score 13.19449

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