Band structure, density of states, and crystal chemistry of ZrGa₂ and ZrGa₃ single crystals

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Main Authors: Ali Hussain, Reshak, Prof. Dr., Lakshminarayana, Gandham, Ebothe, Jean, Fedorchuk, Anatolii O., Fedyna, M.F., Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr., Mandracci, P., Auluck, Sushil, Dr.
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: Elsevier 2014
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Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/32496
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spelling my.unimap-324962014-03-11T03:47:56Z Band structure, density of states, and crystal chemistry of ZrGa₂ and ZrGa₃ single crystals Ali Hussain, Reshak, Prof. Dr. Lakshminarayana, Gandham Ebothe, Jean Fedorchuk, Anatolii O. Fedyna, M.F. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Mandracci, P. Auluck, Sushil, Dr. maalidph@yahoo.co.uk glnphysics@rediffmail.com Inorganic materials Crystal growth Electronic band structure X-ray diffraction Link to publisher's homepage at http://www.elsevier.com/ Using FP-LAPW Method we have performed calculations of the band structure of the ZrGa₂ and ZrGa₃ crystals. The all-electron full potential linearized augmented plane wave method was used to solve the Kohn Sham DFT equations. We have explored different approximations using three kinds of exchange-correlation potentials on the electronic structure and we concluded that there is insignificant influence on the band structure and the density of states. It is clear that there exists a difference in the band dispersion with one move from ZrGa₂ to ZrGa₃ that is attributed to the fact that ZrGa₂ has four formula per unit cell (Z = 4) while ZrGa₃ has two formula per unit cell (Z = 2). Despite some similarity in the crystallochemistry of ZrGa₂ to ZrGa₃ some differences are observed in the band structure dispersion. There is a strong hybridization between the states. The interaction of charges between Zr and Ga atoms is due to the strong hybridization, and the covalent bond arises due to the degree of hybridization. Hence, there is a strong covalent bonding between these atoms. We have obtained a space electron charge density distribution in the average unit cell by calculations of the electron charge density distribution. The space electronic charge density contour distribution is illustrated in (1 0 0) and (1 1 0) planes. 2014-03-11T03:47:56Z 2014-03-11T03:47:56Z 2013-04 Article Journal of Alloys and Compounds, vol.556, 2013, pages 259-265 0925-8388 http://dspace.unimap.edu.my:80/dspace/handle/123456789/32496 http://www.sciencedirect.com/science/article/pii/S092583881202381X http://dx.doi.org/10.1016/j.jallcom.2012.12.138 en Elsevier
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 Inorganic materials
Crystal growth
Electronic band structure
X-ray diffraction
spellingShingle Inorganic materials
Crystal growth
Electronic band structure
X-ray diffraction
Ali Hussain, Reshak, Prof. Dr.
Lakshminarayana, Gandham
Ebothe, Jean
Fedorchuk, Anatolii O.
Fedyna, M.F.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Mandracci, P.
Auluck, Sushil, Dr.
Band structure, density of states, and crystal chemistry of ZrGa₂ and ZrGa₃ single crystals
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.
Lakshminarayana, Gandham
Ebothe, Jean
Fedorchuk, Anatolii O.
Fedyna, M.F.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Mandracci, P.
Auluck, Sushil, Dr.
format Article
author Ali Hussain, Reshak, Prof. Dr.
Lakshminarayana, Gandham
Ebothe, Jean
Fedorchuk, Anatolii O.
Fedyna, M.F.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Mandracci, P.
Auluck, Sushil, Dr.
author_sort Ali Hussain, Reshak, Prof. Dr.
title Band structure, density of states, and crystal chemistry of ZrGa₂ and ZrGa₃ single crystals
title_short Band structure, density of states, and crystal chemistry of ZrGa₂ and ZrGa₃ single crystals
title_full Band structure, density of states, and crystal chemistry of ZrGa₂ and ZrGa₃ single crystals
title_fullStr Band structure, density of states, and crystal chemistry of ZrGa₂ and ZrGa₃ single crystals
title_full_unstemmed Band structure, density of states, and crystal chemistry of ZrGa₂ and ZrGa₃ single crystals
title_sort band structure, density of states, and crystal chemistry of zrga₂ and zrga₃ single crystals
publisher Elsevier
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/32496
_version_ 1643796923361001472
score 13.222552