Full potential study of the elastic, electronic, and optical properties of spinels MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} under pressure effect

Journal Article · Wed Dec 15 04:00:00 EST 2010 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2010.09.022· OSTI ID:21494138

Semari, F ^[1]; Khenata, R ^[2]; Rabah, M ^[1]; Bouhemadou, A ^[3]; Bin Omran, S ^[3]; Rached, D ^[1]

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1. Laboratoire des Materiaux Magnetiques, Departement de Physique, Faculte des Sciences, Universite Djillali Liabes de Sidi Bel Abbes, Sidi Bel Abbes 22000 (Algeria)
2. Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, Mascara 29000 (Algeria)
3. Depatment of Physics and Astronomy, King Saud University, PO Box 2455, Riyadh 11451 (Saudi Arabia)

The structural, elastic, electronic, and optical properties of cubic spinel MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} compounds have been calculated using a full relativistic version of the full-potential linearized-augmented plane wave with the mixed basis FP/APW+lo method. The exchange and correlation potential is treated by the generalized-gradient approximation (GGA). Moreover, the Engel-Vosko GGA formalism is also applied to optimize the corresponding potential for band structure calculations. The ground state properties, including the lattice constants, the internal parameter, the bulk modulus, and the pressure derivative of the bulk modulus are in reasonable agreement with the available data. Using the total energy-strain technique, we have determined the full set of first-order elastic constants C{sub ij} and their pressure dependence, which have not been calculated or measured yet. The shear modulus, Young's modulus, and Poisson's ratio are calculated for polycrystalline XIn{sub 2}S{sub 4} aggregates. The Debye temperature is estimated from the average sound velocity. Electronic band structures show a direct band gap ({Gamma}-{Gamma}) for MgIn{sub 2}S{sub 4} and an indirect band gap (K-{Gamma}) for CdIn{sub 2}S{sub 4}. The calculated band gaps with EVGGA show a significant improvement over the GGA. The optical constants, including the dielectric function {epsilon}({omega}), the refractive index n({omega}), the reflectivity R({omega}), and the energy loss function L({omega}) were calculated for radiation up to 30 eV. -- Graphical abstract: Calculated total and partial densities of states for MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4}

• OSTI ID: 21494138
• Journal Information: Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Journal Issue: 12 Vol. 183; ISSN 0022-4596; ISSN JSSCBI
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ALKALINE EARTH METAL COMPOUNDS
APPROXIMATIONS
CADMIUM COMPOUNDS
CALCULATION METHODS
CHALCOGENIDES
CRYSTALS
DEBYE TEMPERATURE
DIELECTRIC MATERIALS
ELASTICITY
ELECTRONIC STRUCTURE
ENERGY LOSSES
ENERGY RANGE
EV RANGE
EV RANGE 10-100
INDIUM COMPOUNDS
INDIUM SULFIDES
LATTICE PARAMETERS
LOSSES
MAGNESIUM COMPOUNDS
MATERIALS
MECHANICAL PROPERTIES
MINERALS
OPTICAL PROPERTIES
OXIDE MINERALS
PHYSICAL PROPERTIES
POLYCRYSTALS
PRESSURE DEPENDENCE
REFLECTIVITY
REFRACTIVE INDEX
SHEAR
SPINELS
STRAINS
SULFIDES
SULFUR COMPOUNDS
SURFACE PROPERTIES
YOUNG MODULUS