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Title: Phase transitions in double perovskite Sr{sub 2}ScSbO{sub 6}: An Ab-initio study

First Principles study of the electronic properties of recently synthesized double perovskite Sr{sub 2}ScSbO{sub 6} have been performed using density functional theory. With increasing temperature, the Sr compound undergoes three structural phase transitions at 400K, 550K and 650K approximately, leading to the following sequence of phases: P21/n → I2/m → I4/m → Fm-3m. Starting from the monoclinic phase P21/n at room temperature, resulting from the Sc/Sb ordering, the electronic structure for the tetragonal I4/m at 613K and cubic Fm-3m for T≥660K has been studied in terms of the density of states and band-structure. Presence of large band gap, both direct and indirect, has been reported and analyzed.
Authors:
 [1] ; ;  [2] ;  [3] ;  [4] ;  [5]
  1. Department of Physics, Indian Institute of Technology Kanpur, Kanpur-208016, India and Nanostructured and Advanced Material Laboratory, Variable Energy Cyclotron Centre, 1/AF, Bidhannagar, Saltlake, Kolkata-700064 (India)
  2. Nanostructured and Advanced Material Laboratory, Variable Energy Cyclotron Centre, 1/AF, Bidhannagar, Saltlake, Kolkata-700064 (India)
  3. Department of Physics, Veer Kunwar Singh University, Ara-802301, Bihar (India)
  4. Department of Physical Sciences, IISER, Mohanpur Campus, Mohanpur-741252, West Bengal (India)
  5. Department of Physics, Bose Institute, Kolkata-700042 (India)
Publication Date:
OSTI Identifier:
22269264
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; APPROXIMATIONS; DENSITY; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; MONOCLINIC LATTICES; PEROVSKITE; PHASE TRANSFORMATIONS; STRONTIUM COMPOUNDS; TETRAGONAL LATTICES