First-principles investigations of Co- and Fe-doped SnO2

Abstract

We have investigated the electronic and magnetic properties of Co- and Fe-doped SnO2 by first-principles methods. The obtained results show that the ferromagnetic order is energetically much favored relative to the antiferromagnetic order in all the considered models of Co- and Fe-doped SnO2. The exchange interaction between Co ions is a long-range ferromagnetic interaction and gradually weakened as the distance between Co ions increases. For Fe-doped SnO2, the exchange interaction is also a long-range ferromagnetic one, but it oscillates with the variation of the distances between Fe ions. In addition, we further probe the concentration effect on the magnetic properties in the doped systems. The obtained results show that the exchange interaction between Co and Fe ions is reduced, implying that the enhancement of Curie temperature is not favored by increasing Co- and Fe-doping concentrations.

Electrical and optical properties of spin-coated SnO2 nanofilms

“…Tin dioxide layers doped with antimony or iron ions are used in electroluminescent devices [6,7]. Doping a small amount of a transition metal (Fe, Cr, Co, Ni, V) into non-magnetic oxides could induce room temperature ferromagnetism, indicating the potential of such systems for spintronic applications [8][9][10][11][12][13][14][15][16]. Combinations of various semiconductors (SnO 2 , TiO 2 , ZnO) and noble metals (Ag, Au, Pd and Pt) boost photocatalytic activity by trapping photo-induced charge-carriers and improving charge transfer process [1-3, 15, 16].…”

Ferromagnetism in SnO₂ by Mechanical Milling

“…The ab initio calculations for the (TM) x Sn 1-x O 2 (TM= V, Mn, Fe and Co) were performed [1][2][3], and it was concluded that ferromagnetic moments appeared for Fe, Co, but not for V and Mn. In the study by our group [4], the TM oxides (V 2 O 5 , VO 2 Except for the TM-doped SnO 2 , the room temperature ferromagnetism, induced by the oxygen vacancies, has been reported for SnO 2 thin films, nano-particles and nano-wires [5][6][7][8]. As for the SnO 2 nano-particles [6], the sample preparations were performed by chemical reaction between organic solvent and metal nitrate.…”

First-principle study of magnetism in Co-doped SnO2

“…Theoretically, several computational investigations have been reported on the magnetic properties of TM-doped SnO 2 [28][29][30][31]. Wang et al studied the electronic structure and magnetic properties of Co-doped SnO 2 by first-principle calculations [28,29].…”

“…Wang et al studied the electronic structure and magnetic properties of Co-doped SnO 2 by first-principle calculations [28,29]. However, the influence of oxygen vacancies on the exchange interaction between separated Co spins has not been investigated and atoms relaxation is not performed in the calculation.…”