First-principles investigations of the structure and physical properties for new TcN crystal structure

Using a newly developed particle swarm optimisation technique on crystal structural prediction, we have predicted an orthorhombic Imm2 structure for TcN crystal, which is energetically much superior to the previously proposed NbO-type and R-3m structures. The new phase is stable against decomposition into the mixture of Tc and N at ambient condition. The stability is confirmed by the subsequent calculations on the phonon dispersion curves and elastic constants. An analysis of the mechanical properties indicates that Imm2-TcN is incompressible and common hard material. The evidence of strong covalent bonding of Tc-N, which plays a leading role to form a hard material, is manifested by the partial densities of state analysis. In addition, the thermodynamic properties, such as Debye temperature, heat capacity, thermal expansion coefficient, and Grüneisen parameter of TcN are investigated by the quasi-harmonic Debye model.