Electronic band structure and optical properties of titanium oxyphosphates Li{sub 0.50}Co{sub 0.25}TiO(PO{sub 4}) single crystals: An ab-initio calculations

Journal Article · Mon Aug 15 00:00:00 EDT 2011 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2011.06.010· OSTI ID:21580206

Kamarudin, H ^[1]; Kityk, I V ^[2]; Khenata, R ^[3]; Auluck, S ^[4]

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1. School of Material Engineering, Malaysia University of Perlis, P.O Box 77, d/a Pejabat Pos Besar, 01007 Kangar, Perlis (Malaysia)
2. Electrical Engineering Department, Technical University of Czestochowa, Al.Armii Krajowej 17/19, Czestochowa (Poland)
3. Laboratoire de Physique Quantique et de Modelisation Mathematique de la Matiere (LPQ3M), Universite de Mascara, Mascara 29000 (Algeria)
4. National Physical Laboratory Dr. K S Krishnan Marg, New Delhi 110012 (India)

From the refined atomic positions obtained by Belmal et al. (2004) using X-ray diffraction for Li{sub 0.50}Co{sub 0.25}TiO(PO{sub 4}), 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. - Graphical abstract: It is shown that P is tetrahedrally coordinated by four O ions. Highlights: > Comprehensive theoretical study of electronic and optical properties was performed. > Using X-ray diffraction data we have performed a structural optimization. > The electron charge densities and the bonding properties were analyzed and discussed. > Fermi surface was analyzed since it is useful for predicting thermal, magnetic, and optical properties. > The density of states at E{sub F} and the electronic specific heat coefficient were calculated.

• OSTI ID: 21580206
• Journal Information: Journal of Solid State Chemistry, Vol. 184, Issue 8; Other Information: DOI: 10.1016/j.jssc.2011.06.010; PII: S0022-4596(11)00321-5; Copyright (c) 2011 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
APPROXIMATIONS
CHARGE DENSITY
COMPARATIVE EVALUATIONS
DENSITY
ELECTRONIC SPECIFIC HEAT
FERMI LEVEL
LATTICE PARAMETERS
MONOCRYSTALS
OPTICAL PROPERTIES
TITANIUM
X-RAY DIFFRACTION
CALCULATION METHODS
COHERENT SCATTERING
CRYSTALS
DIFFRACTION
ELEMENTS
ENERGY LEVELS
EVALUATION
METALS
PHYSICAL PROPERTIES
SCATTERING
SPECIFIC HEAT
THERMODYNAMIC PROPERTIES
TRANSITION ELEMENTS