First principles prediction of the elastic, electronic, and optical properties of Sb 2S 3 and Sb 2Se 3 compounds
Solid State Sciences
1211 - 1220
Item Usage Stats
MetadataShow full item record
We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb 2S 3 and Sb 2Se 3 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. © 2012 Elsevier Masson SAS. All rights reserved.
KeywordsAb initio calculation
Ab initio calculations
Optical dielectric constant
Local density approximation
Semiconducting selenium compounds
Permalink (Please cite this version)http://hdl.handle.net/11693/21375
Showing items related by title, author, creator and subject.
Fadaie, M.; Shahtahmassebi, N.; Roknabad, M. R.; Gulseren, O. (Elsevier, 2017-09)In this study, we have explored new structures which are derived from stanene. In these new proposed structures, half of the Sn atoms, every other Sn atom in two-dimensional (2D) buckled hexagonal stanene structure, are ...
Gökoǧlu G.; Erkişi, A. (2008)In this study, first principles calculation results of the second order elastic constants and lattice dynamics of two lanthanum monopnictides, LaN and LaBi, which crystallize in rock-salt structure (B1 phase), are presented. ...
Naik, K.; Sarikaya, B. (Kluwer Academic Publishers, 1993)Verification of a test case for testing the conformance of protocol implementations against the formal description of the protocol involves verifying three aspects of the test case: expected input/output test behavior, ...