Electronic and magnetic properties of SrRuO3 with Ru-vacancy: First-principle calculations

Abstract

By using first-principle calculations, the electronic and magnetic properties of the Ru-deficient SrRu1−xO3 (x = 1/32) have been investigated. The obtained results indicate that nearest Ru and O ions of the vacancy move away from the Ru-vacancy, while the nearest Sr ions shift toward the vacancy. Interestingly, an antiferromagnetic spin cluster is formed in the vicinity of the Ru-deficient site. This, in turn, gives rise to reduced overall magnetic moment which better agrees with the experiment values for SrRuO3 reported in the literature. The adjustment of O ions surrounding the vacancy splits the near-vacancy Ru t2g orbitals, and the unoccupied ones appear above the Fermi level. The truncated effect at the vacancy, modified Ru-O covalent bonds, and Ru-O-Ru angles have jointly stabilized the antiferromagnetic spin cluster.