Electronic structure and optical properties of neodymium monopnictides

The electronic structure and optical properties of neodymium monopnictides have been investigated. The linear muffin-tin orbital method in the atomic sphere approximation and the local density approximation to exchange and co rrelation in density functional theory has been used. The p-f mixing increa ses while f-band width decreases on going down the pnictogen column due to the increase in pnictogen size. The density of states at the Fermi energy i ncreases on going from NdP to NdSb. The joint density of states and partial oscillator strength have been calculated. The optical conductivity at high er energy increases with the increase of pnictogen atomic number due to the increase in p --> d and f --> d oscillator strengths. (C) 1999 Elsevier Sc ience Ltd. All rights reserved.