Plane wave pseudopotential study of ground state properties and electrochemical description of thallium nitride

We present a study of thallium nitride using the ab initio plane wave pseudopotential method in the local density approximation. The ground state properties of the hypothetical zinc-blende TlN have been reported as well as the electronic and chemical qualitative and quantitative descriptions. Results show that the main characteristics of TlN are similar to those of the other nitrides, but differ from a chemical bonding point of view and from the band-gap width which is almost negligible.