A first principle studies of structural, electronic, elastic and thermophysical properties of HfN
Atul Gour, Madhu Sarwan, Surendra Nath Tripati and Sadhna Singh
In the present paper the structural, electronic, elastic and thermophysical properties of HfN have been explored by density functional theory (DFT) within the generalized gradient approximation (GGA). The transition of HfN from zinc blende cubic structure(B3) to the simple cubic (B1) structure have been reported considering the hybrid exchange correlation (PBE) practical approach and in agreement with experimental data. The elastic properties is investigated in most stable structure of HfN. Our estimated values of poission ratio and pugh ratio confirm the metallic nature of HfN. The electronic properties which include band structure (BS), density of states (DOS), electron density and fermi surface of HfN are well studied and confirm its metallic nature. Moreover the thermophysical properties viz. Debye temperature, isothermal coefficients, heat capacity, entropy and volume have been studied at high temperature and high pressures for the first time. The thermophysical properties ensures the Debye T3 law and Dulong Petit limit of HfN at high temperatures and high pressures.
Keywords: Phase transition, High Pressure, Elastic property, Thermodynamic properties