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Title: Structural phase transition and electronic properties of NdBi

The structural and electronic properties of NdBi from an electronic structure calculation have been presented. The calculation is performed using self-consistent tight binding linear muffin tin orbital (TB-LMTO) method within the local density approximation (LDA). The calculated equilibrium structural parameters are in good agreement with the available experimental results. It is found that this compound shows metallic behavior under ambient condition and undergoes a structural phase transition from the NaCl structure to the CsCl structure at the pressure 20.1 GPa. The electronic structures of NdBi under pressure are investigated. It is found that NdBi have metallization and the hybridizations of atoms in NdBi under pressure become stronger.
Authors:
 [1] ; ;  [2]
  1. Department of Physics, SISTec R, Ratibad, Bhopal-462026 (India)
  2. Department of Physics, Barkatullah University, Bhopal-462026 (India)
Publication Date:
OSTI Identifier:
22490195
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; ATOMS; CESIUM CHLORIDES; CRYSTAL STRUCTURE; DENSITY; ELECTRONIC STRUCTURE; EQUILIBRIUM; MUFFIN-TIN POTENTIAL; PHASE TRANSFORMATIONS; PRESSURE DEPENDENCE; PRESSURE RANGE GIGA PA; SODIUM CHLORIDES