Structural, mechanical and thermal properties of some Holmium Pnictides under pressure: A theoretical approach

摘要

The high pressure structural, elastic and thermal properties of holmium pnictides HoX (X=N, P, As and Bi) were investigated theoretically by using an inter-ionic potential theory with modified ionic charge parameter. We have predicted a structural phase transition from NaCl (B _1) to CsCl (B _2)-type structure at pressure of 139 GPa for HoN, 52 GPa for HoP, 44 GPa for HoAs and 26 GPa for HoBi. Other properties, such as lattice constant, bulk modulus, cohesive energy, second and third-order elastic constants were calculated and compared with the available experimental and theoretical data. In order to gain further information the brittle behaviour of these compounds was observed. Some other properties like Shear modulus (G), Youngs modulus (E), Poissons ratio (ν), anisotropy factor (A), sound velocities, Debye temperature (θ _D) were calculated. The variation of elastic constants (C _(11) and C _(44)) and Debye temperature (θ _D) with pressure was also presented.