First-principles study of the electronic and magnetic properties of oxygen-deficient rutile TiO2(1 1 0) surface |
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Authors: | Jibao Lu Baibiao Huang |
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Institution: | School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, People’s Republic of China |
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Abstract: | Based on first-principles electronic structure calculations we find that the bridging oxygen vacancies on the (1 1 0) surface is more favorable and may be responsible for the unexpected ferromagnetism in undoped rutile TiO2. Our results show that the ferromagnetism largely originates from the d orbitals of low-charge-state Ti ions converted from Ti4+ ions induced by the surface oxygen vacancies. The second-nearest neighbors of these ions (fivefold coordinated Ti) also contribute to the total magnetic moments. The spins induced by the local oxygen vacancies form a ferromagnetic arrangement. |
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Keywords: | First principle calculations TiO2 surface Oxygen vacancy Ferromagnetism Double exchange |
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