Energy Band Structures of Gd-Pnictides

Abstract

Energy band structures of Gd-pnictides, GdX(X=N, P, As and Sb), known to show a transition from a semiconductor to a metal in the series from GdN to GdSb, are calculated using the APW method. It is found that the energy bands depend sensitively on a choice of the one-electron potential. Then, the calculation is carried out self-consistently. The calculated bands account qualitatively well for the observed trend of the conducting properties through the pnictides. The density of states agrees reasonably well with experimental results. The Fermi surface of metallic pnictides is calculated both for paramagnetic and ferromagnetic states. It consists of simple closed electron and hole surfaces. Relativistic effects are investigated using first-order perturbation theory. They do not affect seriously nonrelativistic bands.