L’effet de la pression sur les terres rares pnictides NdX (X=N ,P, As ,Sb et Bi)

Abstract

The structural and electronic properties of the binary of neodymium pnictides NdN, NdP, NdAs, NdSb and NdBi have been studied in both phases NaCl and CsCl. The calculations were performed using the full-potential augmented plane wave (FPLAPW) method within the density functional theory (DFT). The exchange and correlation potential is treated by the approximation of the generalized gradient (GGA-PBEsol). In addition, the modified Becke-Johnson approximation (mBJ) was used to calculate the electronic properties. The lattice parameters, bulk modulus, its derivatives the magnetic moment and the energy gap of the binary pnictides have been calculated.