Electronic structure, Compton profiles and optical properties of TaC and TaN

Isotropic Compton profiles of TaC and TaN have been measured for the first time, at an intermediate resolution, using 662 keV γ-radiation. Energy bands, density of states and Fermi surface topology of TaC and TaN have been computed using linear combination of atomic orbitals with density functional...

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Bibliographic Details
Published in:Radiation physics and chemistry (Oxford, England : 1993) England : 1993), 2010-11, Vol.79 (11), p.1103-1110
Main Authors: Dashora, Alpa, Ahuja, B.L.
Format: Article
Language:English
Subjects:
Band structure of solids
Computation
Covalence
Density
Density functional theory
Fermi surface
Mathematical analysis
Optical constants
Optical properties
Plane waves
X-ray and γ-ray spectroscopy
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Summary:Isotropic Compton profiles of TaC and TaN have been measured for the first time, at an intermediate resolution, using 662 keV γ-radiation. Energy bands, density of states and Fermi surface topology of TaC and TaN have been computed using linear combination of atomic orbitals with density functional theory and full potential linearised augmented plane wave method. Both band structure calculations predict the metallic character of TaC and TaN. The electron momentum densities calculated using various approaches of density functional theory are compared with the present measurements. On the basis of Mulliken’s population, it is also seen that TaC has more covalent bonding than TaN. The optical properties computed using full potential linearised augmented plane wave method are explained in terms of intraband transitions.
ISSN:0969-806X
1879-0895
DOI:10.1016/j.radphyschem.2010.06.009