High spin polarization in ordered Cr3Co with the DO3 structure: A first-principles study

Abstract

The electronic structure of the highly ordered alloy Cr3Co with the DO3 structure has been studied by FLAPW calculations. It is found that the ferrimagnetic state is stable and that the equilibrium lattice constant of Cr3Co equals 5.77 angstrom. A large peak in majority spin density of states (DOS) and an energy gap in minority spin DOS are observed at the Fermi level, which results in a high spin polarization of 90% in the ordered alloy Cr3Co. The total magnetic moment of Cr3Co is 3.12 mu(B), which is close to the ideal value of 3 mu(B) derived from the Slater-Pauling curve. An antiparallel alignment between the moments on the Cr (A, C) sites and the Cr (B) sites is observed. Finally, the effect of lattice distortion on the electronic structure and on magnetic properties of Cr3Co compound is studied. A spin polarization higher than 80% can be obtained between 5.55 and 5.90 angstrom. With increasing lattice constant, the magnetic moments on the (A, C) sites increase and the moments on the (B, D) sites decrease. They compensate each other and make the total magnetic moment change only slightly. (c) 2007 Elsevier B.V. All rights reserved.