Abstract
The electronic structure (band structure, DOS and COHP) of the delafossite nitride AgTaN2 was investigated on the basis of density-functional theory using the generalized-gradient approximation (GGA). AgTaN2 is predicted to be a semiconductor with an indirect band gap. The characters of the top of the valence band and the bottom of the conduction band are attributed to Ag–N antibonding and Ta–N antibonding interactions, respectively. These results were compared to the bonding situation in isostructural AgGaO2. With increasing pressure, the electronic structure of AgTaN2 changes. At a pressure of ca. 42 GPa, the indirect band gap should transform into a direct one, and at even higher pressures (above 65 GPa) AgTaN2 should become metallic.
