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Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy)

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Main Authors: Ali Hussain, Reshak, Prof. Dr., Sikander, Azam
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: Electrochemical Science Group (ESG) 2014
Subjects:
Charge density
DFT
Electronic structure
Fermi surface
FPLAPW calculations
Optical properties
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/35398
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spelling my.unimap-353982014-06-11T14:04:25Z Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy) Ali Hussain, Reshak, Prof. Dr. Sikander, Azam maalidph@yahoo.co.uk sikander.physicst@gmail.com Charge density DFT Electronic structure Fermi surface FPLAPW calculations Optical properties Link to publisher's homepage at http://www.electrochemsci.org/ We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of LnVO4(Ln= Sm, Eu, Gd and Dy) based on density-functional theory using the local density approximation (LDA), generalized-gradient approximation (GGA) and the Engel Vosko GGA formalism (EV-GGA). The calculated band structure and density of states show that LnVO4 compound is metallic. The total DOS at Fermi level N(EF) were 1.49, 0.95, 1.93 and 4.69 states/eV unit cell, and the bare electronic specific heat coefficient (γ) are 0.26, 0.16, 0.33 and 0.81 mJ/mol-K2 for SmVO4, EuVO4, GdVO4 and DyVO4, respectively. The Fermi surface of EuVO4 compound is composed of one band and SmVO4, GdVO4 and DyVO4 composed of two bands crossing along the γ-A direction of Brillion zone. The bonding features are analyzed by using the electronic charge density contour in the (1 0 1) crystallographic plane. We found that Ln-O and V-O atoms forms a strong covalent. For further insight information about the electronic structure, the optical properties are derived and analyzed. 2014-06-11T14:04:25Z 2014-06-11T14:04:25Z 2013-08 Article International Journal of Electrochemical Science, vol. 8(8), 2013, pages 10396-10423 1452-3981 http://www.electrochemsci.org/list13.htm#issue8 http://dspace.unimap.edu.my:80/dspace/handle/123456789/35398 en Electrochemical Science Group (ESG)
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 Charge density
DFT
Electronic structure
Fermi surface
FPLAPW calculations
Optical properties
spellingShingle Charge density
DFT
Electronic structure
Fermi surface
FPLAPW calculations
Optical properties
Ali Hussain, Reshak, Prof. Dr.
Sikander, Azam
Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy)
description Link to publisher's homepage at http://www.electrochemsci.org/
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 Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy)
title_short Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy)
title_full Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy)
title_fullStr Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy)
title_full_unstemmed Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy)
title_sort theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of lnvo4 (ln= sm, eu, gd and dy)
publisher Electrochemical Science Group (ESG)
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/35398
_version_ 1643797783519428608
score 13.214268

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