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

Abstract

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 (B1) to CsCl (B2)-type structure at pressure of 139GPa for HoN, 52GPa for HoP, 44GPa for HoAs and 26GPa 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), Young's modulus (E), Poisson's ratio (ν), anisotropy factor (A), sound velocities, Debye temperature (θD) were calculated. The variation of elastic constants (C11 and C44) and Debye temperature (θD) with pressure was also presented.