diamond_ni.m

Nickel-related defect spin system for diamond. W8 magnetic parameters are from Ludwig and Woodbury, Phys. Rev. B 41, 3905 (1990), DOI link. The W8 quartet entry assumes zero ZFS: no ZFS parameters were reported in the cited data, and off-central transitions are treated as unresolved rather than explicitly modelled. Other nickel-centre table values are from Nadolinny et al., Crystals 7, 237 (2017), DOI link. The electron multiplicity depends on the centre: W8 uses a spin-3/2 electron, AB5, NOL1 and NIRIM5 use a spin-1 electron, and the remaining centres use a spin-1/2 electron. Tensors of the trigonal centres are built in the [111] principal axis frame, the NE centres use the Nadolinny table frame whose y axis is tilted away from [110] by the angle reported for that centre, and AB3 and AB4 use a frame built from the [100] and [011] directions; every frame is orthogonalised by QR decomposition and forced to be right-handed. Hyperfine principal values tabulated in millitesla and zero-field splittings tabulated in tesla are converted into Hz using the free electron magnetogyric ratio. Zero-field splitting, where reported, is built with zfs2mat.m and converted into irreducible spherical form by mat2ias.m. 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_ni(parameters)

Parameters

    parameters is a structure with the following fields:

      .centre       - 'w8', 'ne1', 'ne2', 'ne3', 'ne4', 'ne5',
                      'ne8', 'ab1', 'ab2', 'ab3', 'ab4', 'ab5',
                      'nol1', or 'nirim5'
      .orientation  - '111', '110', or '100' crystal plane normal
                      aligned with the magnetic field
      .nickel       - '61Ni', 'none', or another nickel isotope;
                      required when .centre is 'w8'
      .n_13c        - number of reported 13C hyperfine couplings
                      to include, from 0 to 4; applies only to W8

Outputs

    sys   - Spinach system specification structure

    inter - Spinach interaction specification structure

Notes

When a nickel isotope other than '61Ni' or 'none' is requested for the W8 centre, the nucleus is added to the spin system without a hyperfine tensor. The 13C nuclei of the W8 centre all receive the same axial hyperfine tensor, with principal values of [0.340 0.340 1.339] mT in the [111] frame; a nonzero .n_13c is only accepted for W8, and is set to zero for all other centres.

See also

diamond_co.m, diamond_n_inter.m, diamond_p.m, diamond_siv0.m, diamond_ti.m, mat2ias.m, rotmat_align.m, zfs2mat.m, Import,_export,_and_visualisation

Version 2.11, authors: Alexey Bogdanov