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• W4285493988 endingPage "076102" @default.
• W4285493988 startingPage "076102" @default.
• W4285493988 abstract "Abstract Using ortho-atomic Hubbard-corrected density functional theory, we present magnetic properties, ferromagnetic transition temperature T c , Neel temperature T N , electronic structure, structural formation energy, and crystal structure of anatase (Ti 16− x Mn x O 32 for x = 1, 2, 3, 4 and 6). According to the calculated formation energy, an oxygen-rich condition is more structurally stable than a Ti-rich situation. The geometric and lattice parameter optimization result indicates that Mn 2+ exists in the system. In addition, when Mn is substituted in the system, some of the bonds that connect oxygen with the Mn ion are broken, and the bond lengths show variation; this results in defects, which cause the formation of oxygen vacancies that enhance both ferromagnetic and antiferromagnetic properties of the system. According to the structure of electronic bands and PDOS analysis, 2p and 3d hybridization lead to a decrease in the edge of the CB and an increase in the edge of the VB, narrowing the bandgap from 3.23 eV to 2.21 eV(for 4.17% of Mn), 2.13 eV (for 8.33% of Mn) and 1.69 eV (for 12.5% of Mn). Results also showed that both ferromagnetic and antiferromagnetic properties are energetically favored. Furthermore, the material exhibits antiferromagnetic with predicted T N to be 804.13 K for a small concentration of Mn dopant (for 4.17% of Mn), which is higher than room temperature. In contrast, the calculated ferromagnetic temperature (T c ) was increased from 255.42 K (for 8.33% of Mn) to 385.63 K (for 12.5% of Mn), most likely as a cause of bound magnetic polarons (BMPs) production. Result also reveals oxygen vacancy for the relaxed pristine (Ti 16 O 31 ) a non-zero magnetic moment and a total magnetization of 2.00 μ B which is observed as a result of an ortho-atomic projector. The present findings suggest that TiO 2 could be tailored through doping and oxygen vacancy for versatile spintronic applications, inconsistent with previous experimental results." @default.
• W4285493988 created "2022-07-15" @default.
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• W4285493988 date "2022-07-01" @default.
• W4285493988 modified "2023-09-30" @default.
• W4285493988 title "Ortho-atomic projector assisted DFT+U study of room temperature Ferro- and antiferromagnetic Mn-doped TiO₂ diluted magnetic semiconductor" @default.
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• W4285493988 doi "https://doi.org/10.1088/2053-1591/ac8149" @default.
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