First principles prediction of the elastic, electronic, and optical properties of Sb2S3 and Sb2Se3 compounds

We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb2S3 and Sb2Se3 compounds using the density functional theory within the local density approximation. The lattice parameters, bulk modulus, and its pressure derivatives of these...

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Bibliographic Details
Published in:Solid state sciences 2012-08, Vol.14 (8), p.1211-1220
Main Authors: Koc, H., Mamedov, Amirullah M., Deligoz, E., Ozisik, H.
Format: Article
Language:English
Subjects:
Ab initio calculation
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Elasticity, elastic constants
Electron states
Electronic structure
Exact sciences and technology
Inorganic compounds
Mechanical and acoustical properties of condensed matter
Mechanical properties
Mechanical properties of solids
Methods of electronic structure calculations
Optical properties
Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation
Optical properties of bulk materials and thin films
Physics
Structure of solids and liquids
crystallography
Structure of specific crystalline solids
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Summary:We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb2S3 and Sb2Se3 compounds using the density functional theory within the local density approximation. The lattice parameters, bulk modulus, and its pressure derivatives of these compounds have been obtained. The second-order elastic constants have been calculated, and the other related quantities such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocities, Debye temperature, and hardness have also been estimated in the present work. The linear photon-energy dependent dielectric functions and some optical properties such as the energy-loss function, the effective number of valence electrons and the effective optical dielectric constant are calculated. Our structural estimation and some other results are in agreement with the available experimental and theoretical data. [Display omitted]
ISSN:1293-2558
1873-3085
DOI:10.1016/j.solidstatesciences.2012.06.003