Electronic and magnetic structure studies of double perovskite Sr2CrReO6 by first-principles calculations

摘要

First-principles calculations have been performed to Study the electronic band structure and ferromagnetic properties of the double perovskite Sr2CrReO6. The density of states (DOS), the total energy, and the spin magnetic moment were calculated. The calculations reveal that the Sr(2)CrReO6 has a stable ferromagnetic ground state and the spin magnetic moment per molecule is 1.0 mu(B), in good agreement with the experimental value. By analysis of the band structure, we propose that the ordered double perovskite Sr2CrReO6 is a strong candidate for half-metallic ferromagnet. (C) 2004 Elsevier Ltd. All rights reserved.