Chemical Physics, Год журнала: 2025, Номер unknown, С. 112800 - 112800
Опубликована: Май 1, 2025
Язык: Английский
Chemical Physics, Год журнала: 2025, Номер unknown, С. 112800 - 112800
Опубликована: Май 1, 2025
Язык: Английский
Chemical Physics, Год журнала: 2025, Номер unknown, С. 112696 - 112696
Опубликована: Март 1, 2025
Язык: Английский
Процитировано
1Advanced Theory and Simulations, Год журнала: 2025, Номер unknown
Опубликована: Май 7, 2025
Abstract The effects of niobium (Nb) doping on the structural, electronic, magnetic, and optical properties monolayer (ML) magnesium oxide (MgO) are investigated using spin‐polarized density functional theory (DFT). Defect formation energy caculations reveal that Nb Mg site is energetically favorable. Structural analysis shows increases in all structural parameters, attributed to larger atomic radius compared Mg. Electronic band structure calculations indicate a reduction bandgap ML MgO, from 3.44 3.39 eV 3.0 for 6.25% 12.5% doping, respectively. total states suggests transition paramagnetic ferromagnetic behavior, along with shift toward half‐metallic doping. Notably, mean‐field combination DFT, temperature ( T ) Nb‐doped MgO predicted be 346 K. Furthermore, absorption studies significant enhancement coefficient, particularly visible spectrum, due These findings highlight potential applications spintronics optoelectronics, although further experimental validation required confirm these theoretical predictions.
Язык: Английский
Процитировано
0Chemical Physics, Год журнала: 2025, Номер unknown, С. 112800 - 112800
Опубликована: Май 1, 2025
Язык: Английский
Процитировано
0