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Title: | Electronic band structure and optical properties of titanium oxyphosphates Li0.50Co0.25TiO(PO4) single crystals: An ab-initio calculations |
Authors: | Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Kityk, I. V. Khenata, R. Auluck, S. maalidph@yahoo.co.uk |
Keywords: | Band structure calculations DFT FP-LAPW Li0.50Co0.25TiO(PO4) Optical properties Structural properties |
Issue Date: | Aug-2011 |
Publisher: | Elsevier Inc. |
Citation: | Journal of Solid State Chemistry, vol. 184 (8), 2011, pages 2131-2138 |
Abstract: | 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. |
Description: | Link to publisher's homepage at http://www.elsevier.com/ |
URI: | http://www.sciencedirect.com/science/article/pii/S0022459611003215 http://dspace.unimap.edu.my/123456789/14987 |
ISSN: | 0022-4596 |
Appears in Collections: | School of Materials Engineering (Articles) Kamarudin Hussin, Brig. Jen. Datuk Prof. Dr. |
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Electronic band structure and optical properties of titanium oxyphosphates Li0.50Co0.25TiO(PO4) single crystals.pdf | 7.67 kB | Adobe PDF | View/Open |
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