Influence of Oxygen Vacancy on Electronic and Magnetic Properties in Cr Doped SnO2 Superlattice

概要

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The electronic and magnetic properties of Cr-doped SnO2 superlattice with and without oxygen vacancy are investigated by using full potential linearized augmented plane wave (FLAPW) method with generalized gradient approximations (GGA). It is found that O vacancy has an important influence on magnetic order change in Cr-doped SnO2. Firstly, the magnetic moment of the system is 7.98\mu_{\text{B}} in Cr-doped SnO2, and for per Cr atom is about 2.00\mu_{\text{B}} which is caused by Cr 3d states. If we introduce O vacancy in Cr-doped SnO2 near Cr layer, the magnetic moment of each Cr atom is changed (one is 0.40\mu_{\text{B}}, the other three atoms are about 2.20\mu_{\text{B}}), while the total magnetic moment of the system is almost invariable. Differently, if the O vacancy is introduced in Cr-doped SnO2 far away from Cr layer, the total magnetic moment of the system becomes to -2.02\mu_{\text{B}}, and the magnetic moments of four Cr atoms are also changed to 0.08, 2.25, 0.05, and 0.02\mu_{\text{B}}, respectively.
2011-12-15