Vacancy-defect–derived magnetism in titanium oxide nanosheet: A first-principles study
School of Physics and State Key Laboratory of Crystal Materials, Shandong University - Jinan 250100, China
Accepted: 1 June 2010
We perform first-principle calculation to study the role of vacancy defects (VO, and VTi) in the magnetism of ultra-thin titanium oxide nanosheet (UTiO2NS). We show that VTi defects can trigger spin-polarization and collective ferromagnetism at room temperature, making UTiO2NS half-metallic, whereas the UTiO2NS containing VO defects is an antiferromagnetic semiconductor with a small gap. The coexistence of VO and VTi defects narrows the band gap of UTiO2NS by ∼40 %. The half-metallicity and the band gap narrowing indicate the potential applications of UTiO2NS in spintronics and solar-energy harvesting.
PACS: 62.23.Kn – Nanosheets / 75.75.-c – Magnetic properties of nanostructures
© EPLA, 2010