Abstract
We report ab initio calculations of pressure induced structural phase transition and electronic properties of thulium nitride (TmN). The total energy as a function of volume is obtained by using the self-consistent tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). It is found that TmN is stable in NaCl – type structure under ambient pressure. We predict a structural phase transition from NaCl-type (B1-phase) structure to CsCl-type (B2-phase) structure of this compound at a high pressure of 68 GPa. We also calculate the lattice parameter (a0), bulk modulus (B0), band structure and density of states. From energy band diagram it is observed that TmN exhibit metallic behaviour. The calculated values of equilibrium lattice parameter and bulk modulus are in general good agreement with available experimental data.
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