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Title: Ab initio calculation of structural stability, electronic and optical properties of Ag{sub 2}Se

The structural stability, electronic and optical properties of Ag{sub 2}Se compound is studied using ab initio packages. Ag{sub 2}Se is found to crystallize in orthorhombic structure with two different space groups i.e. P2{sub 1}2{sub 1}2{sub 1} (No. 19) and P222{sub 1} (No. 17). For this compound in these two space groups, the total energy has been computed as a function of volume. Our calculated results suggest that the P2{sub 1}2{sub 1}2{sub 1}–phase is more stable than that of the P222{sub 1}–phase. The band structure calculation show that Ag{sub 2}Se is semimetallic with an overlap of about 0.014 eV in P2{sub 1}2{sub 1}2{sub 1}–phase whereas is metallic in nature in P222{sub 1}–phase. Moreover, the optical properties including the dielectric function, energy loss spectrum are obtained and analysed.
Authors:
;  [1] ;  [2] ;  [3]
  1. Department of Physics, SRM University, Ramapuram Campus, Chennai – 600089 (India)
  2. Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam – 603102 (India)
  3. Department of Physics, Pondicherry Engineering College, Puducherry – 605014 (India)
Publication Date:
OSTI Identifier:
22490453
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal Issue: 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; DIELECTRIC MATERIALS; ELECTRONIC STRUCTURE; ENERGY-LOSS SPECTROSCOPY; EV RANGE; OPTICAL PROPERTIES; ORTHORHOMBIC LATTICES; PERMITTIVITY; PHASE STABILITY; SILVER SELENIDES