First principle study of the magnetism of Sr2CoMoO6-δ (δ = 0, 1/2) double perovskites
Institut de Physique et de Chimie des Matériaux de Strasbourg (UMR 7504 CNRS -ULP), BP 43, 23 rue du Loess, 67034 Strasbourg Cedex 2, France
Corresponding author: a Daniel.Stoeffler@ipcms.u-strasbg.fr
Revised: 18 December 2006
Published online: 17 January 2007
We investigate the electronic structure of bulk Sr2CoMoO6-δ double perovskites using the ab initio Full Potential Linearized Augmented Plane Wave method in order to study their magnetic properties within the GGA and GGA+U methods. We discuss the relative stability of ferromagnetic (FM) and antiferromagnetic (AFM) orders (i) without and with taking into account the observed tilting of the oxygen octahedra and (ii) by introducing oxygen vacancies. We show that a very good agreement with experimental results — AFM order for δ= 0 and FM order for δ= 1/2 — is obtained only when the tilting of the oxygen tetrahedra is taking into account and when the GGA+U method is used.
PACS: 71.20.-b – Electron density of states and band structure of crystalline / 71.55.Ak – Metals, semimetals, and alloys / 75.47.-m – Magnetotransport phenomena; materials for magnetotransport
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2007