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Mechanism of ferromagnetism in (Fe, Co)-codoped 4H-SiC from density functional theory
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Bing Zhang,Jing-Tao Huang,Long Lin,Yong-Hao Xu,Hua-Long Tao
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Table 1. Results of calculations of 12 configurations for (Fe, Co)-codoped 4H-SiC: lattice parameters, Fe–Co distance before (NSP) and after (SP) relaxation, magnetization energy (ΔEFM) and the magnetic moment (M) of total, Fe and Co atoms.
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| Configuration | | | | Fe–Co distance (Å) | ΔEFM | | M (μB) | | Coupling |
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| (a, b) | a | b | c | (NSP) | (SP) | (meV) | Total | Fe | Co | |
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| (0, 1) | 9.286 | 9.277 | 10.149 | 3.082 | 3.098 | −117.7 | 5.98 | 3.24 | 2.90 | FM | | (0, 2) | 9.288 | 9.293 | 10.154 | 5.338 | 5.363 | 143.2 | −0.01 | 3.77 | −2.99 | AFM | | (0, 3) | 9.299 | 9.274 | 10.148 | 6.163 | 6.277 | −101.0 | 5.98 | 3.24 | 2.92 | FM | | (0, 4) | 9.287 | 9.289 | 10.146 | 8.153 | 8.228 | 13.7 | −0.05 | 3.57 | −2.90 | AFM | | (0, 5) | 9.287 | 9.286 | 10.143 | 4.360 | 4.342 | −77.6 | 5.96 | 2.55 | 3.04 | FM | | (0, 6) | 9.297 | 9.299 | 10.154 | 5.339 | 5.386 | 247.6 | 0.03 | 3.76 | −2.98 | AFM | | (0, 7) | 9.287 | 9.288 | 10.157 | 6.892 | 6.891 | 449.1 | 0.03 | 3.76 | −2.96 | AFM | | (0, 8) | 9.292 | 9.290 | 10.132 | 8.155 | 8.256 | −136.5 | 5.99 | 3.31 | 2.84 | FM | | (0, 9) | 9.294 | 9.292 | 10.168 | 5.344 | 5.305 | 286.6 | −0.05 | 3.79 | −2.97 | AFM | | (0, 10) | 9.299 | 9.294 | 10.143 | 6.169 | 6.209 | 166.1 | 0.00 | 3.59 | −3.09 | AFM | | (0, 11) | 9.282 | 9.292 | 10.168 | 6.896 | 6.951 | 57.3 | 0.00 | 3.70 | −2.98 | AFM | | (0, 12) | 9.300 | 9.288 | 10.149 | 8.185 | 8.220 | 169.7 | 0.01 | 3.63 | −2.95 | AFM |
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