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Title: Pressure dependence of electronic properties of BaI{sub 2}

We present Density Functional Theoretical (DFT) calculations of the electronic properties of scintillator material BaI{sub 2} under pressure which were carried out using Perdew-Burke-Ernzerhof genralized gradient approximation. We found that BaI{sub 2} is a direct band gap material with band gap calculated as 3.35 eV. The pressure effect on BaI{sub 2} indicates a linear monotonously decreasing band gap and increasing valence band width with pressure. We have observed the shifting of band extrema from the Γ point with pressure. The pressure coefficient of band gap is found to be −0.047 eV/GPa. The interatomic ionicity factor of BaI{sub 2} is found to be 0.51. Trends in bonding and ionicity under pressure are also discussed.
Authors:
 [1] ;  [2]
  1. Department of Physics & Electronics, Hans Raj College, University of Delhi, Delhi-110007 (India)
  2. Department of Physics & Astrophysics, University of Delhi, Delhi-110007 (India)
Publication Date:
OSTI Identifier:
22488785
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1675; Journal Issue: 1; Conference: AMRP-2015: 4. national conference on advanced materials and radiation physics, Longowal (India), 13-14 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; BARIUM IODIDES; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ENERGY GAP; EV RANGE; INTERATOMIC FORCES; PHOSPHORS; PRESSURE COEFFICIENT; PRESSURE DEPENDENCE; PRESSURE RANGE GIGA PA; VALENCE