Origin of ferromagnetism in the half-Heusler XRbCs compounds (X = N, P and As)

A density functional theory was used to study the origin of ferromagnetism in the half-Heusler XRbCs compounds (where X=N, P. and As). The results predict a stable atomic arrangement with a ferromagnetic order. The spin-polarized calculations give a total magnetic moment of about 1 mu(B). The most important property in these hypothetical compounds is that the hall-metallicity is originated from the polarization of the p-orbitals originated from N, P. and As atoms. We also find that the halfmetallicity is maintained on a wide range of lattice constants and therefore offers the possibility to grow such materials On various semiconductor substrates. (C) 2013 Elsevier B.V. All rights reserved.