Ground State and Electronic Properties of Neodymium Phosphide (NdP)

Abstract

Abstract: The density functional theory within generalized gradient approximation (GGA) has been used to calculate lattice parameter, total energy, phase transition pressure, elastic constant and electronic properties of neodymium phosphide at ambient as well as at high pressure. Most of the lanthanide monophosphides crystallize in NaCl-type structure with space group symmetry Fm3m at ambient pressure. At high pressure these compounds crystallize in a distorted to CsCl-type structure with space group symmetry P4/mmm. The structural, electronic, magnetic, and electrical properties of these compounds are strongly affected by the degree of localization and itinerancy of f-electrons [1, 2]. Theoretical calculations of the magnetic properties of the neodymium pnictides have been carried out [3] for the antiferomagnetic state. Pagare et al. [4] have investigated the pressure induced structural phase transition of some rare earth mono-antimonides including NdSb using interionic potential model approach. Recently Ciftci et al. [5] have reported the structural and phonon properties of NdP compound by using theoretically VASP (Viena Ab-initio Simulation Package) and found that NdP undergoes B₁ to B₂ structure at 37 GPa. In the present study we have reported structural and mechanical properties of neodymium phosphide using density functional theory within generalized gradient approximation (GGA Formulation

          The present calculations have been performed by using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K code [6], based on the density functional theory (DFT). The generalized gradient approximation (GGA) in the scheme of Perdew, Burke and Ernzrhof (PBE) is used for the exchange and correlation effects [7].