Compton profile study and electronic properties of tantalum diboride.

Authors :: Raykar V
Bhamu KC
Ahuja BL
Source :: Applied radiation and isotopes : including data, instrumentation and methods for use in agriculture, industry and medicine [Appl Radiat Isot] 2013 Jul; Vol. 77, pp. 38-43. Date of Electronic Publication: 2013 Mar 01.
Publication Year :: 2013
Abstract: We have reported the first-ever experimental Compton profile (CP) of TaB2 using 20 Ci(137)Cs Compton spectrometer. To compare the experimental data, we have also computed the theoretical CPs using density functional theory (DFT) and hybridization of DFT and Hartree-Fock (HF) within linear combination of the atomic orbitals (LCAO) method. In addition, we have reported energy bands and density of states of TaB2 using LCAO and full potential-linearized augmented plane wave (FP-LAPW) methods. A real space analysis of CP of TaB2 confirms its metallic character which is in tune with the cross-overs of Fermi level by energy bands and Fermi surface topology. A comparison of equal-valence-electron-density (EVED) experimental profiles of isoelectronic TaB2 and NbB2 show more covalent (or less ionic) character of TaB2 than that of NbB2 which is in agreement with available ionicity data.<br /> (Copyright © 2013 Elsevier Ltd. All rights reserved.)

Subjects :: Boron Compounds analysis
Boron Compounds radiation effects
Computer Simulation
Electron Transport
Radiation
Scattering, Radiation
Tantalum analysis
Tantalum radiation effects
Boron Compounds chemistry
Materials Testing methods
Models, Chemical
Radiometry methods
Tantalum chemistry

Language :: English
ISSN :: 1872-9800
Volume :: 77
Database :: MEDLINE
Journal :: Applied radiation and isotopes : including data, instrumentation and methods for use in agriculture, industry and medicine
Publication Type :: Academic Journal
Accession number :: 23518037
Full Text :: https://doi.org/10.1016/j.apradiso.2013.02.020