Fig. 3: Spin Hamiltonian parameters in VV-SiC. | npj Computational Materials

Fig. 3: Spin Hamiltonian parameters in VV-SiC.

From: Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations

Fig. 3: Spin Hamiltonian parameters in VV-SiC.

a The values of Fermi contact and spin dipolar terms for the dangling bond silicon atoms, (b) The values of Fermi contact and spin dipolar terms for the dangling bond carbon atoms. For both types of atoms, the spin dipolar terms are reported in terms of the largest eigenvalue of the 3 × 3 tensor. (c) The zero-field splitting, D-tensor, where the quantity reported is axial splitting \(\frac{3}{2}| {D}_{3}|\) with D3 being the eigenvalue with largest absolute magnitude. Calculations are performed with finite element (FE) and plane-wave (PW) basis. PW calculations are carried out using ONCV50 and PAW pseudopotentials. In the case of FE calculations, we used the mixed all-electron and pseudopotential scheme (FE-mixed), and for select cases we also performed pure all-electron (FE-AE) calculations. All calculations used Γ-point sampling of the Brillouin zone. Results for different Brillouin zone sampling are provided in the Supplementary Data (cf. Supplementary Table 4).

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