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

We report an ab initio calculation of pressure induced structural phase transition and electronic properties of Thulium Polonide (TmPo).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). It is found that TmPo is stable in NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-phase) structure of this compound in the pressure range of 7.0 GPa. We also calculate the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure and density of states. From energy diagram it is observed that TmPo exhibit metallic behavior. The calculated values of equilibrium lattice parameter and bulk modulus are in general good agreement.
Authors:
; ;  [1] ; ;  [2]
  1. Department of Physics, Barkatullah University, Bhopal-462026 (India)
  2. Department of Physics, C.S.A. Govt. P.G. College, Sehore-466001 (India)
Publication Date:
OSTI Identifier:
22490191
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; APPROXIMATIONS; CESIUM CHLORIDES; CUBIC LATTICES; DENSITY; DENSITY OF STATES; ELECTRONIC STRUCTURE; EQUILIBRIUM; INTERMETALLIC COMPOUNDS; LATTICE PARAMETERS; MUFFIN-TIN POTENTIAL; PHASE TRANSFORMATIONS; POLONIUM; PRESSURE DEPENDENCE; PRESSURE RANGE GIGA PA; SODIUM CHLORIDES; TENSILE PROPERTIES; THULIUM