Ab initio study of pressure induced structural, magnetic and electronic properties in plutonium pnictides

We have investigated the pressure induced structural and electronic properties of plutonium pnictides (PuY, Y= P, As, Sb). The total energy as a function of volume is obtained by means of self-consistent tight binding linear muffin-in-orbital (TB-LMTO) method within the local spin density approximation (LSDA). From present study with the help of total energy calculations (spin polarized) it is found that PuP, PuAs and PuSb are stable in NaCl – type structure under ambient pressure. The structural stability of PuP, PuAs and PuSb changes under the application of pressure. We predict a structural phase transition from NaCl-type (B₁-phase) to CsCl-type (B₂-phase) structure for these Pu-pnictides in the pressure range of 20.8 – 42.0 GPa. We also calculate the lattice parameter, bulk modulus, band structure and density of states. From energy band diagram it is observed that all the three compounds exhibit metallic behaviour. The calculated equilibrium lattice parameters and bulk modulus are in good agreement with available experimental data.