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Title: Compton profiles and electronic properties of TiB{sub 2}

In this paper, we report the experimental Compton profile (CP) of TiB{sub 2} using high energy {sup 137}Cs γ-rays Compton spectrometer. To interpret the experimental momentum density, we have calculated the CPs using Hartree-Fock (HF), density functional theory (DFT) and hybridization of DFT and HF within linear combination of atomic orbitals. The theoretical profile with generalized gradient approximation is found to be relatively in better agreement with the experimental profile. A sharp valley in density of states and hence the pseudogap near the Fermi energy is attributed to hybridization of Ti-3d and B-2p states and almost reverse trend of energy bands below and above the Fermi energy.
Authors:
; ;  [1] ;  [2]
  1. Department of Physics, University College of Science ML Sukhadia University, Udaipur-313001 (India)
  2. CSIR-National Metallurgical Laboratory, Jamshedpur-831007 (India)
Publication Date:
OSTI Identifier:
22490441
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; CESIUM 137; COMPTON EFFECT; DENSITY; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; ELECTRONIC STRUCTURE; FERMI LEVEL; GAMMA RADIATION; HARTREE-FOCK METHOD; LCAO METHOD; TITANIUM BORIDES