Structural, electronic and optical properties of hexagonal TaN compound
Abstract
Structural and electronic properties of hexagonal Tantalum nitride (TaN) in CoSn and WC structures are studied using the first-principle calculations. Lattice constants and electronic band structures are in an excellent agreement with the available experimental and other theoretical values. TaN in both structures studied has a metallic nature and a strong hybridization of Ta 5d and N 2p are found from the spin density of states (DOS). Meanwhile, our LSDA+U calculations predicted a strong ferromagnetic state for CoSn-type structure and an obvious paramagnetic nature for WC-type structure. No phase transition are observed within cubic and hexagonal CoSn and WC structures under high pressures. Our results show WC-type TaN is the calculated ground-state structure among the three crystallographic structures studied under 120 GPa. Optical properties show that TaN in CoSn-type structure is a better dielectric material.
- Publication:
-
International Journal of Modern Physics B
- Pub Date:
- January 2016
- DOI:
- 10.1142/S0217979216500107
- Bibcode:
- 2016IJMPB..3050010C
- Keywords:
-
- TaN compound;
- phase transition;
- electronic structure;
- optical properties;
- 71.15.Mb;
- 71.20.Eh;
- 61.50.Ks;
- 81.40.Tv;
- Density functional theory local density approximation gradient and other corrections;
- Rare earth metals and alloys;
- Crystallographic aspects of phase transformations;
- pressure effects;
- Optical and dielectric properties