Nitrogen-induced Ferromagnetism in BaO

Abstract

Density functional theory with local spin density approximation has been used to propose possible room temperature ferromagnetism in N-doped NaCl-type BaO. Pristine BaO is a wide bandgap semiconductor, however, N induces a large density of states at the Fermi level in the nonmagnetic state, which suggests magnetic instability within the Stoner mean field model. The spin-polarized calculations show that N-doped BaO is a true half- metal, where N has a large magnetic moment, which is mainly localized around the N atoms and a small polarization at the O sites is also observed. The origin of magnetism is linked to the electronic structure. The ferromagnetic(FM) and antiferromagnetic (AFM) coupling between the N atoms in BaO reveal that doping N atoms have a FM ground state, and the calculated transition temperature ($T_C$), within the Heisenberg mean field theory, theorizes possible room temperature FM in N-doped BaO. Nitrogen also induces ferromagnetism when doping occurs at surface O site and has a smaller defect formation energy than the bulk N-doped BaO. The magnetism of N-doped BaO is also compared with Co-doped BaO, and we believe that N has a greater potential for tuning magnetism in BaO than Co.

RSC Adv., 2015, 5, 33674

References in corpus (6)

• Vacancy-induced magnetism in SnO${}_2$: A density functional study
• Model for vacancy-induced d${}^0$ ferromagnetism in oxide compounds
• Is room temperature ferromagnetism possible in K-doped SnO2?
• Exchange Interaction and $T_c$ in Alkaline-earth-metal-oxide-based DMS without Magnetic Impurities: First Principle Pseudo-SIC and Monte Carlo Calculation
• Surface-induced magnetism in C-doped SnO${}_2$
• Intrinsic Magnetism in Nanosheets of SnO${}_2$: A First-principles Study