• About
  • Policies
  • What is open access
  • Library
  • Contact
Advanced search
      View Item 
      •   BUIR Home
      • Scholarly Publications
      • Nanotechnology Research Center (NANOTAM)
      • View Item
      •   BUIR Home
      • Scholarly Publications
      • Nanotechnology Research Center (NANOTAM)
      • View Item
      JavaScript is disabled for your browser. Some features of this site may not work without it.

      First principles prediction of the elastic, electronic, and optical properties of Sb 2S 3 and Sb 2Se 3 compounds

      Thumbnail
      View / Download
      1.2 Mb
      Author(s)
      Koc H.
      Mamedov, A.M.
      Deligoz, E.
      Ozisik H.
      Date
      2012
      Source Title
      Solid State Sciences
      Print ISSN
      12932558
      Volume
      14
      Issue
      8
      Pages
      1211 - 1220
      Language
      English
      Type
      Article
      Item Usage Stats
      127
      views
      304
      downloads
      Abstract
      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.
      Keywords
      Ab initio calculation
      Electronic structure
      Mechanical properties
      Optical properties
      Ab initio calculations
      Anisotropy factor
      Dielectric functions
      First-principles study
      Optical dielectric constant
      Poisson's ratio
      Pressure derivatives
      Second orders
      Structural estimation
      Valence electron
      Young's Modulus
      Debye temperature
      Elastic moduli
      Electronic structure
      Local density approximation
      Mechanical properties
      Optical properties
      Semiconducting selenium compounds
      Antimony compounds
      Permalink
      http://hdl.handle.net/11693/21375
      Published Version (Please cite this version)
      http://dx.doi.org/10.1016/j.solidstatesciences.2012.06.003
      Collections
      • Nanotechnology Research Center (NANOTAM) 1063
      Show full item record

      Related items

      Showing items related by title, author, creator and subject.

      • Thumbnail

        Investigation of new two-dimensional materials derived from stanene 

        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 ...
      • Thumbnail

        Methods for probing charging properties of polymeric materials using XPS 

        Sezen, H.; Ertas, G.; Süzer, Şefik (2010)
        Various thin polystyrene, PS, and poly(methyl methacrylate), PMMA and PS + PMMA blend films have been examined using the technique of recording X-ray photoelectron spectrum while the sample is subjected to ±10 V d.c. bias, ...
      • Thumbnail

        Lattice dynamics and elastic properties of lanthanum monopnictides 

        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. ...

      Browse

      All of BUIRCommunities & CollectionsTitlesAuthorsAdvisorsBy Issue DateKeywordsTypeDepartmentsThis CollectionTitlesAuthorsAdvisorsBy Issue DateKeywordsTypeDepartments

      My Account

      LoginRegister

      Statistics

      View Usage StatisticsView Google Analytics Statistics

      Bilkent University

      If you have trouble accessing this page and need to request an alternate format, contact the site administrator. Phone: (312) 290 1771
      © Bilkent University - Library IT

      Contact Us | Send Feedback | Off-Campus Access | Admin | Privacy