Back to Search
Start Over
Ferromagnetism with above-room-temperature Curie temperature in Fe-doped β-Ga2O3 studied by first-principles calculations.
- Source :
-
Journal of Magnetism & Magnetic Materials . May2024, Vol. 598, pN.PAG-N.PAG. 1p. - Publication Year :
- 2024
-
Abstract
- • The formation energy of Fe2+ in the β-Ga 2 O 3 matrix is lower than that of Fe3+, and the system is more stable when the Ga or O vacancies (V Ga or V O) are adjacent to the Fe lattice position. • The β-Ga 31 Fe2+/3+O 47 and β-Ga 30 Fe2+/3+O 48 systems all exhibit ferromagnetism with above-room-temperature Curie temperature. Ga 30 Fe2+/3+O 48 has more spin-polarized O atoms in the same direction. • The magnetism originates from the double-exchange interaction of the coupling and hybridization of the Fe-3d state of Fe3+ and the O-2p state. • Ga 30 Fe3+O 48 system achieves semi-metallization with 100 % hole spin polarization. Induced by the spin-polarized double-exchange interaction between the 3d orbitals of Fe atoms and O-2p orbitals near the O/Ga vacancy complexes, the origin of magnetism in β-Ga 2 O 3 is investigated by using geometry optimization and energy calculation based on the first-principles generalized gradient approximation Hubbard + U method of density-functional theory. The results show that the formation energy of Fe2+ in the β-Ga 2 O 3 matrix is lower than that of Fe3+, and the system is more stable when the Ga or O vacancies (V Ga or V O) are adjacent to the Fe lattice position. It is found that the β-Ga 31 Fe2+/3+O 47 and β-Ga 30 Fe2+/3+O 48 systems all exhibit ferromagnetism with above-room-temperature Curie temperature. β-Ga 30 Fe2+/3+O 48 (i.e., with Fe2+/3+ and V Ga) has more spin-polarized O atoms in the same direction. The magnetism originates from the double-exchange interaction of the coupling and hybridization of the Fe-3d state of Fe3+ and the O-2p state, which increases the magnetic moment of the β-Ga 30 Fe3+O 48 system. This study provides a theoretical reference for designing and preparing new β-Ga 2 O 3 -based dilute magnetic semiconductors and related spintronic and optoelectronic devices. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 03048853
- Volume :
- 598
- Database :
- Academic Search Index
- Journal :
- Journal of Magnetism & Magnetic Materials
- Publication Type :
- Academic Journal
- Accession number :
- 176991124
- Full Text :
- https://doi.org/10.1016/j.jmmm.2024.172033