Half-metallic ferromagnetism of (CrP)1/(GaP)1 superlattice:: A first-principles study

In order to investigate the electronic and magnetic properties of a zinc-blende (CrP)(1)/(GaP)(1) superlattice, we perform first-principles calculations employing the highly precise full-potential linearized augmented plane-wave method within generalized gradient approximation for exchange-correlation potential. The ferromagnetic state was found to be energetically most stable, compared to paramagnetic and antiferromagnetic states. At the calculated equilibrium lattice constant (a = 10.54 a.u.) the system in the ferromagnetic state was calculated to have the total magnetic moment per Cr of 3.0 mu(B) and to be a half-metal, whose conduction electrons are 100% spin-polarized at the Fermi level. (c) 2006 Elsevier B.V. All rights reserved.