Research Article
First-Principles Investigation of Structural, Electronic, and Room Temperature Ferromagnetism in Si-Doped Monolayer BN
Table 2
The calculated magnetic energy
and magnetic moment
for silicon-doped monolayer boron nitride.
| | System | (eV) | (eV) | (eV) | Energy gap (eV) | | Magnetic ground state |
| | Pure supercell | — | — | — | 4.4 | 0 | PM | | 12.5% Si-doped BN supercell | −5853.6745871 | — | — | 4.0 | 1 | FM | | 6.25% Si-doped BN supercell | −5891.8183895 | −5891.5750814 | −0.2433081134 | 3.8 | 2 | FM |
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