First principles prediction of the elastic, electronic, and optical properties of Sb2S3 and Sb2Se3 compounds
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Tarih
2012
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
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. (C) 2012 Elsevier Masson SAS. All rights reserved.
Açıklama
Anahtar Kelimeler
Ab initio calculation, Electronic structure, Mechanical properties, Optical properties
Kaynak
Solid State Sciences
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
14
Sayı
8
