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Electronic band structure and optical properties of titanium oxyphosphates Li0.50Co0.25TiO(PO4) single crystals: An ab-initio calculations

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Main Authors: Ali Hussain, Reshak, Prof. Dr., Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr., Kityk, I. V., Khenata, R., Auluck, S.
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: Elsevier Inc. 2011
Subjects:
Band structure calculations
DFT
FP-LAPW
Li0.50Co0.25TiO(PO4)
Optical properties
Structural properties
Online Access:http://dspace.unimap.edu.my/xmlui/handle/123456789/14987
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spelling my.unimap-149872011-10-25T10:18:47Z Electronic band structure and optical properties of titanium oxyphosphates Li0.50Co0.25TiO(PO4) single crystals: An ab-initio calculations Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Kityk, I. V. Khenata, R. Auluck, S. maalidph@yahoo.co.uk Band structure calculations DFT FP-LAPW Li0.50Co0.25TiO(PO4) Optical properties Structural properties Link to publisher's homepage at http://www.elsevier.com/ From the refined atomic positions obtained by Belmal et al. (2004) using X-ray diffraction for Li0.50Co0.25TiO(PO4), we have performed a structural optimization by minimizing the forces acting on the atoms keeping the lattice parameters fixed at the experimental values. With this relaxed (optimized) geometry we have performed a comprehensive theoretical study of electronic properties and dispersion of the linear optical susceptibilities using the full potential linear augmented plane wave (FP-LAPW) method. The generalized gradient approximation (GGA) exchange-correlation potential was applied. In addition, the Engel-Vosko generalized gradient approximation (EVGGA) was used for comparison with GGA because it is known that EVGGA approach yields better band splitting compared to the GGA. We have calculated the band structure, and the total and partial densities of states. The electron charge densities and the bonding properties were analyzed and discussed. The complex dielectric optical susceptibilities were discussed in detail. 2011-10-25T10:18:46Z 2011-10-25T10:18:46Z 2011-08 Article Journal of Solid State Chemistry, vol. 184 (8), 2011, pages 2131-2138 0022-4596 http://www.sciencedirect.com/science/article/pii/S0022459611003215 http://hdl.handle.net/123456789/14987 en Elsevier Inc.
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 Band structure calculations
DFT
FP-LAPW
Li0.50Co0.25TiO(PO4)
Optical properties
Structural properties
spellingShingle Band structure calculations
DFT
FP-LAPW
Li0.50Co0.25TiO(PO4)
Optical properties
Structural properties
Ali Hussain, Reshak, Prof. Dr.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Kityk, I. V.
Khenata, R.
Auluck, S.
Electronic band structure and optical properties of titanium oxyphosphates Li0.50Co0.25TiO(PO4) single crystals: An ab-initio calculations
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.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Kityk, I. V.
Khenata, R.
Auluck, S.
format Article
author Ali Hussain, Reshak, Prof. Dr.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Kityk, I. V.
Khenata, R.
Auluck, S.
author_sort Ali Hussain, Reshak, Prof. Dr.
title Electronic band structure and optical properties of titanium oxyphosphates Li0.50Co0.25TiO(PO4) single crystals: An ab-initio calculations
title_short Electronic band structure and optical properties of titanium oxyphosphates Li0.50Co0.25TiO(PO4) single crystals: An ab-initio calculations
title_full Electronic band structure and optical properties of titanium oxyphosphates Li0.50Co0.25TiO(PO4) single crystals: An ab-initio calculations
title_fullStr Electronic band structure and optical properties of titanium oxyphosphates Li0.50Co0.25TiO(PO4) single crystals: An ab-initio calculations
title_full_unstemmed Electronic band structure and optical properties of titanium oxyphosphates Li0.50Co0.25TiO(PO4) single crystals: An ab-initio calculations
title_sort electronic band structure and optical properties of titanium oxyphosphates li0.50co0.25tio(po4) single crystals: an ab-initio calculations
publisher Elsevier Inc.
publishDate 2011
url http://dspace.unimap.edu.my/xmlui/handle/123456789/14987
_version_ 1643790836516782080
score 13.223943

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