Study of structural and electronic properties of NdSb employing local spin density approximation and Hubbard correction

Abstract

Full-potential linear augmented plane wave plus local orbital method employing local spin-density approximation along with Hubbard-U corrections and spin–orbit coupling have been used to study electronic, structural and phase transition properties of NdSb. Under compression, they undergo first-order structural transition from B1 to BCT phase. Computed phase transition pressure is 15.1 GPa, this agrees well with their measured value of 15 GPa. Structural properties viz., equilibrium lattice constants, bulk modulus, its pressure derivative and volume collapse are also in closer agreement with experimental data. Present strategy shows significant impact on energy levels of occupied and unoccupied 4f states in electronic structure of NdSb and provides better description of crystal properties of present system.