Half-metallic ferromagnetism of zinc-blende CrS and CrP: a first-principles pseudopotential study

The electronic structure and the ferromagnetism of CrS and UP in the zinc-blende (ZB) phase are investigated by spin-polarized calculations with first-principles plane-wave pseudopotential method within the generalized gradient approximation for the exchange-correlation potential. From the analysis of the spin-dependent density of states, band structure and magnetic moment. we predict that ZB CrS and CrP at their respective equilibrium lattice constant are half-metallic ferromagnets with a magnetic moment of 4.00 and 3.00mu(B) per formula unit, respectively. We also find that the ZB CrS maintains half-metallic ferromagnetism up to 3% compression of lattice constant while the half-metallic ferromagnetism for ZB CrP exists only near its equilibrium lattice constant. (C) 2004 Elsevier Ltd. All rights reserved.