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First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr2ZnA 2 (A=P, As and Sb)

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Bibliographic Details
Main Authors: Ali Hussain, Reshak, Prof. Dr., Sikander, Azam
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: Elsevier Ltd. 2014
Subjects:
EVGGA
GGA
LDA
MBJ
DFT
Zintl phases compound
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/35397
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spelling my.unimap-353972014-06-11T13:57:24Z First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr2ZnA 2 (A=P, As and Sb) Ali Hussain, Reshak, Prof. Dr. Sikander, Azam maalidph@yahoo.co.uk sikander.physicst@gmail.com EVGGA GGA LDA MBJ DFT Zintl phases compound Link to publisher's homepage at http://www.elsevier.com/ We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of Sr 2ZnA2 (A=P, As and Sb) based on density-functional theory using the local density approximation (LDA), generalized-gradient approximation (GGA) and the Engel-Vosko GGA formalism (EV-GGA). Additionally, modified Becke-Johnson (mBJ) is also used to improve the band splitting results. The calculated band structure and density of states show that Sr2ZnA 2 compounds are metallic. The total DOS at Fermi level N(E F) is 72.92, 73.06 and 33.47 states/eV and the bare electronic specific heat coefficient (y) is 12.64, 5.805 and 12.67 mJ/mol-K2 for Sr2ZnP2, Sr2ZnAs2 and Sr 2ZnSb2, respectively. The Fermi surface of Sr 2ZnA2 compounds is composed of two bands crossing along the r - A direction of Brillouin zone. There exists a strong hybridization between Zn-p/s and Sb-d, Sb-p and Sr-d and also between Sr-s and Sr-p states. The bonding features are analyzed by using the electronic charge density contour in the (101) crystallographic plane. We found that Sr forms an ionic bond with Zn, whereas Zn forms a strong covalent interaction with P/As/Sb atoms. For further insight information about the electronic structure, the optical properties are derived and analyzed. 2014-06-11T13:57:24Z 2014-06-11T13:57:24Z 2013-11 Article Journal of Magnetism and Magnetic Materials, vol. 345, 2013, pages 294-303 0304-8853 http://www.sciencedirect.com/science/article/pii/S0304885313004423 http://dspace.unimap.edu.my:80/dspace/handle/123456789/35397 10.1016/j.jmmm.2013.06.021 en Elsevier Ltd.
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 EVGGA
GGA
LDA
MBJ
DFT
Zintl phases compound
spellingShingle EVGGA
GGA
LDA
MBJ
DFT
Zintl phases compound
Ali Hussain, Reshak, Prof. Dr.
Sikander, Azam
First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr2ZnA 2 (A=P, As and Sb)
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 First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr2ZnA 2 (A=P, As and Sb)
title_short First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr2ZnA 2 (A=P, As and Sb)
title_full First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr2ZnA 2 (A=P, As and Sb)
title_fullStr First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr2ZnA 2 (A=P, As and Sb)
title_full_unstemmed First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr2ZnA 2 (A=P, As and Sb)
title_sort first-principles study of the electronic structure, charge density, fermi surface and optical properties of zintl phases compounds sr2zna 2 (a=p, as and sb)
publisher Elsevier Ltd.
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/35397
_version_ 1643797783217438720
score 13.222552

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