Electronic structure and magnetic properties in CrX (X=P, As and Sb)

Magnetic properties of the compounds CrX with X = Sb, As and P are known to change significantly as X changes from Sb to P. In order to discuss the relation between the magnetic properties and the crystal structures in CrX compound system, electronic structures have been calculated by the full potential linear muffin-tin orbital method. It is pointed out that the Cr3d orbitals in the c-plane in CrX compounds probably play an important role for the significant change of magnetic properties as X changes from Sb to P. Paramagnetic CrP and collinear antiferromagnetic CrSb with Cr-moment of about 3.0 mu(B) have also been explained by the present calculations. (c) 2006 Elsevier B.V. All rights reserved.