Compton profiles and electronic properties of TiB{sub 2}

Journal Article · Wed Jun 24 00:00:00 EDT 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4917992· OSTI ID:22490441

Bhatt, Samir; Suthar, K. K.; Ahuja, B. L. ^[1]; Mishra, Suman K. ^[2]

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1. Department of Physics, University College of Science ML Sukhadia University, Udaipur-313001 (India)
2. CSIR-National Metallurgical Laboratory, Jamshedpur-831007 (India)

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.

• OSTI ID: 22490441
• Journal Information: AIP Conference Proceedings, Vol. 1665, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

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