Electronic band structure and ferromagnetic properties of SeCuxZn1-xO3 (0 ≤ x ≤ 1) perovskites

• Published in: Journal of magnetism and magnetic materials 2005-04, Vol.292, p.367-371
• Main Authors: LUO, S. J, YAO, K. L
• Format: Article
• Language: English
• Subjects: Band and itinerant models; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; General theory and models of magnetic ordering; Magnetic properties and materials; Methods of electronic structure calculations; Other inorganic compounds; Physics
• ISSN: 0304-8853
• DOI: 10.1016/j.jmmm.2004.11.160

First-principles calculations have been performed to study the electronic band structure and the ferromagnetic properties of the Se(CuxZn1-x)O3 perovskites for x = 0, 0.25, 0.5, 0.75 and 1. The calculations are based on densityfunctional theory with the generalized gradient approximation. In order to study the mechanism of magnetic interactions, the density of states and the spontaneous magnetic moment per molecule were calculated. The calculations revealed that the Se(CuxZn1-x)O3 system has a stable ferromagnetic ground state for x > 0.25, and the spin magnetic moment per molecule is xmuB, which is in good agreement with the experimental value. It is found that the unpaired electrons in the compounds are localized in the p-d hybridization orbits constituted primarily of Cu 3d, and O(1) pr and O(2) px orbits.