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Title: Experimental and first principle studies on electronic structure of BaTiO{sub 3}

We have carried out photoemission experiments to obtain valence band spectra of various crystallographic symmetries of BaTiO{sub 3} system which arise as a function of temperature. We also present results of a detailed first principle study of these symmetries of BaTiO{sub 3} using generalized gradient approximation for the exchange-correlation potential. Here we present theoretical results of density of states obtained from DFT based simulations to compare with the experimental valence band spectra. Further, we also perform calculations using post density functional approaches like GGA + U method as well as non-local hybrid exchange-correlation potentials like PBE0, B3LYP, HSE in order to understand the extent of effect of correlation on band gaps of different available crystallographic symmetries (5 in number) of BaTiO{sub 3}.
Authors:
; ; ; ; ;  [1] ;  [2]
  1. Indus Synchrotrons Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore 452013 (India)
  2. IUC-DAEF, University Campus, Khandwa Road, Indore-452017 (India)
Publication Date:
OSTI Identifier:
22269254
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; APPROXIMATIONS; CORRELATIONS; CRYSTALLOGRAPHY; DENSITY; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; HYBRIDIZATION; PHOTOEMISSION; SIMULATION; SPECTRA; TEMPERATURE DEPENDENCE; TITANATES