Role of oxygen vacancies in room-temperature ferromagnetism in cobalt-substitutedSrTiO3

Chandrima Mitra, Chungwei Lin, Agham B. Posadas, Alexander A. Demkov
2014 Physical Review B  
Ferromagnetic insulating behaviour has recently been demonstrated in cobalt-substituted SrTiO 3 at room temperature [1] . Experimentally, it was found that a well-defined hysteresis loop only occurs at high Co concentrations of 30-40%. X-ray photoelectron spectroscopy also indicated that Co substitutes for Ti with Co being in high-spin +2 oxidation state. In this work, we employ density-functional theory to explain the experimentally observed properties of cobalt-substituted SrTiO 3 . We
more » ... in detail the role of oxygen vacancy (OV) defects and their formation of defect complexes with the Co ions as the origin of the ferromagnetic insulating behaviour. Our first-principles thermodynamic calculations indicate that OV defects are much more likely to occur next to Co atoms where their formation energies could be reduced by as much as 1.28 eV compared to that in bulk SrTiO 3 . We also find that Co in these Co-OV complexes occurs in the high-spin state in agreement with core level spectroscopy, and identify a linear arrangement of the Co-OV defect complexes to be the most energetically favourable structure. These defect complexes are also shown to interact ferromagnetically and that their magnetic interaction is found to be short-ranged, consistent with the relatively high Co concentrations needed experimentally for ferromagnetism to be observed in cobalt-substituted SrTiO 3 . I. 1
doi:10.1103/physrevb.90.125130 fatcat:b7mchxg2p5ajrlgmggnhtthps4