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

• 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
• ISSN: 0969-806X; 1879-0895
• DOI: 10.1016/j.radphyschem.2010.06.009

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.