研究目的
Investigating the electronic structures and magnetic properties of 6H-SiC doped with N, C vacancies (VC), Si vacancies (VSi) and Al to understand the induction and enhancement of ferromagnetism in 6H-SiC.
研究成果
The study concludes that N substituting C in 6H-SiC cannot induce ferromagnetic ordering, while Si vacancies can effectively introduce magnetic moments. Ferromagnetism coupling is obtained in (N, 2VSi)-codoped 6H-SiC, mainly attributed to the interactions between the 2p orbitals of C atoms around Si vacancies. The introduction of Al and charge can enhance the ferromagnetic states, providing an effective method of tuning magnetic properties in 6H-SiC.
研究不足
The study is based on theoretical calculations and may not fully account for all experimental conditions and variables. The influence of charge states on magnetic properties requires further experimental validation.
1：Experimental Design and Method Selection:
First principles calculations were performed using a plane-wave basis set and ultrasoft pseudopotentials as implemented in the CASTEP package. The exchange-correlation interaction was treated using generalized gradient approximation (GGA) with the functional parameterized by Perdew–Burke–Ernzerhof correction (PBE).
2：Sample Selection and Data Sources:
A 4 × 4 × 1 6H-SiC supercell was used for simulations. The configurations were constructed by introducing N, VC, VSi, and Al at various positions.
3：List of Experimental Equipment and Materials:
The calculations were performed using the CASTEP package with a plane-wave cutoff energy of 400 eV and a Monkhorst-Pack 2 × 2 × 2 k-points grid.
4：Experimental Procedures and Operational Workflow:
The convergence threshold for self-consistent-field interaction was set at 2 × 10-5 eV/atom. The convergence criterion of the largest force on each atom, the maximum displacement, and the stress was 0.05 eV/?, 2 × 10-4 nm, and 0.1 Gpa, respectively.
5：05 eV/?, 2 × 10-4 nm, and 1 Gpa, respectively.
Data Analysis Methods:
5. Data Analysis Methods: The stability of the doped configurations was estimated by the formation energy (Ef), and the ferromagnetism stabilization energy (?EF) was used to estimate the stabilities with different ferromagnetism states.
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