diamond_ti.m

Titanium-related defect spin system for diamond. Magnetic parameters from Nadolinny et al., Crystals 7, 237 (2017), DOI link. The spin system contains one spin-1/2 electron, one 14N nucleus, optionally a titanium nucleus, and, for the OK1 centre, up to two 13C nuclei. The g-tensor and the hyperfine tensors are built in two separate Nadolinny table frames whose x axis is the [1-10] direction and whose y axis is tilted away from [110] by the angle reported for that centre: 32 degrees for g and 26 degrees for the hyperfine tensors of N3, and 40 and 20 degrees respectively for OK1. The 13C tensors of the OK1 centre use frames built from the [110] axis and the [1-1-1] and [-11-1] directions. Every frame is orthogonalised by QR decomposition and forced to be right-handed. Hyperfine principal values are tabulated in millitesla and are converted into Hz using the free electron magnetogyric ratio. All tensors are then rotated by the matrix that aligns the requested crystal plane normal with the magnetic field direction, and returned in the zeeman.matrix and coupling.matrix fields.

Syntax

    [sys,inter]=diamond_ti(parameters)

Parameters

    parameters is a structure with the following fields:

      .centre       - 'n3' or 'ok1'
      .orientation  - '111', '110', or '100' crystal plane normal
                      aligned with the magnetic field
      .titanium     - titanium isotope label, or 'none'
      .n_13c        - number of reported 13C hyperfine couplings
                      to include, from 0 to 2; applies only to OK1

Outputs

    sys   - Spinach system specification structure

    inter - Spinach interaction specification structure

Notes

The principal values used are g=[2.0022 2.0025 2.0020] with 14N and titanium hyperfine tensors of [0.11 0.15 0.11] mT and [0.28 0.40 0.28] mT for the N3 centre, and g=[2.0031 2.0019 2.0025] with [0.55 0.77 0.54] mT and [0.06 0.06 0.06] mT for OK1. The two OK1 13C tensors both have principal values [2.62 2.62 4.38] mT and differ only in the orientation of their frames. A nonzero .n_13c is only accepted for OK1, and is set to zero for the N3 centre.

See also

diamond_n_inter.m, diamond_ni.m, diamond_p.m, rotmat_align.m, Import,_export,_and_visualisation

Version 2.13, authors: Alexey Bogdanov