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Title: Ab initio study of pressure induced structural and electronic properties in uranium monobismuthide

We have investigated the pressure induced structural and electronic properties of uranium monobismuthide. The total energy as a function of volume is obtained by means of self-consistent tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). We predict structural phase transition from NaCl to CsCl-type structure at a pressure of 4.6 GPa. From energy band diagram it is observed that UBi exhibits metallic behavior. The calculated equilibrium lattice parameter is in good agreement with the experimental and other theoretical work.
Authors:
;  [1] ;  [2] ; ;  [3]
  1. Sagar Institute of Science and Technology, Bhopal-462041 (India)
  2. Department of Physics, C.S.A. Govt. P.G. College, Sehore- 466001 (India)
  3. Department of Physics, Barkatullah University, Bhopal-462026 (India)
Publication Date:
OSTI Identifier:
22269351
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; CESIUM CHLORIDES; DENSITY; ELECTRONIC STRUCTURE; LATTICE PARAMETERS; MUFFIN-TIN POTENTIAL; PHASE TRANSFORMATIONS; SODIUM CHLORIDES; URANIUM