Zero-field splitting

Warning

Work in progress

gpaw.zero_field_splitting.zfs(calc: gpaw.calculator.GPAW, method: int = 1)gpaw.hints.ArrayND[source]

Zero-field splitting.

Calculate magnetic dipole coupling tensor in eV.

gpaw.zero_field_splitting.convert_tensor(D_vv: gpaw.hints.ArrayND, unit: str = 'eV') → Tuple[float, float, gpaw.hints.ArrayND, gpaw.hints.ArrayND][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

diamond_nv_minus.py.

Biradical

biradical.py. plot.py.