Volume 113, Number 2, January 2016
|Number of page(s)||5|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||08 February 2016|
Electronic and magnetic properties of SrRuO3 with Ru-vacancy: First-principle calculations
1 Collaborative Innovation Center of Advanced Microstructures, Lab of Solid State Microstructures, School of Physics, Nanjing University - Nanjing 210093, PRC
2 School of Physics and Electronic information, Huaibei Normal University - Huaibei 235000, PRC
3 Department of Physics, Indiana State University - Terre Haute, IN 47809, USA
Received: 9 September 2015
Accepted: 16 January 2016
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.
PACS: 71.20.-b – Electron density of states and band structure of crystalline solids / 75.30.-m – Intrinsic properties of magnetically ordered materials / 75.47.Lx – Magnetic oxides
© EPLA, 2016
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