BAND-STRUCTURE AND SUPERCONDUCTIVITY OF ZRN UNDER HIGH-PRESSURE

We report here on the theoretical calculation of the band structure, s uperconductivity and structural stability of ZrN under high pressure. The effect of pressure on the energy band structure is determined usin g the self consistent linear muffin tin orbital (LMTO) method. The sup erconducting transition temperature T(c) is calculated using McMillan' s formula. The calculated value of T(c) at ambient pressure is 9.666 K , which compares well with the experimental value of 10.700 K. The par ameters needed to calculate T(c) are taken from LMTO band structure ou tputs. The T(c) values increase with increasing pressure. The total en ergy as a function of pressure is computed by reducing the atomic volu me of ZrN for two structures, namely the NaCl-type and CsCl-type struc tures. The total energy studies show that ZrN is more stable in the Na Cl-type structure than in the CsCl-type structure and there is no stru ctural change up to 51.45 GPa.