Zero-field splitting¶
Warning
Work in progress
This tutorial calculates the zero-field splitting for the NV center in diamond and bi-radicals.
- gpaw.zero_field_splitting.zfs(calc, method=1)[source]¶
Zero-field splitting.
Calculate magnetic dipole coupling tensor in eV.
- gpaw.zero_field_splitting.convert_tensor(D_vv, unit='eV')[source]¶
Convert 3x3 tensor to D, E and easy axis.
Input tensor must be in eV and the result can be returned in eV, μeV, MHz or 1/cm acording to the value uf unit (must be one of “eV”, “ueV”, “MHz”, “1/cm”).
>>> D_vv = np.diag([1, 2, 3]) >>> D, E, axis, _ = convert_tensor(D_vv) >>> D 4.5 >>> E 0.5 >>> axis array([0., 0., 1.])
Examples¶
Diamond NV- center¶
For a NV center in a cubic supercell, the D and E values are presented below with and without relaxaing the cell. The experimental value is around 2880 MHz.
atoms |
relaxed |
D (MHz) |
E(MHz) |
---|---|---|---|
62 |
False |
2286 |
4.66e-11 |
62 |
True |
1551 |
2.34e-09 |
214 |
False |
2365 |
7.48e-05 |
214 |
True |
1731 |
2.56e-06 |