First principles study of magnetic properties of EuTiO3(001) Surfaces with oxygen-deficient

摘要

We have investigated the magnetic reconstruction at the oxygen-deficient EuTiO3 (001) surface based on the first-principles density functional theory calculations. Calculated results show that the ferromagnetic structure becomes stable with and without the oxygen vacancies for EuO-termination surface. Besides, for TiO2-termination surface, it is interesting to see that the G-type antiferromagnetic state is stable without the oxygen vacancies, but the ferromagnetic state becomes stable while the oxygen vacancies appear, which is independent of the concentrations of oxygen vacancies.