diamond_p1_13c.m

P1 centre spin system with 13C neighbours in diamond. The electron and nitrogen parameters follow diamond_p1.m. The 13C hyperfine tensors and site assignments are from:

• R C Barklie and J Guven, J. Phys. C: Solid State Phys. 14, 3621-3631 (1981), doi:10.1088/0022-3719/14/25/009
• A Cox, M E Newton, and J M Baker, J. Phys.: Condens. Matter 6, 551-563 (1994), doi:10.1088/0953-8984/6/2/012
• C V Peaker, M K Atumi, J P Goss, P R Briddon, A B Horsfall, M J Rayson, and R Jones, Diamond Relat. Mater. 70, 118-123 (2016), doi:10.1016/j.diamond.2016.10.013

Coordinates are representative site coordinates reconstructed from Peaker et al. Figure 1 and Tables 2-4. Their paper reports distances from the mid-point of the broken N-C bond in units of a0, but does not report relaxed Cartesian coordinates. The directions below use ideal diamond-lattice site directions, the radial distances use the Peaker et al. tabulated d/a0 values, and a0 is set to 3.567 Angstrom. The nitrogen atom is placed at the origin. The electron coordinate is left empty to avoid adding point-dipolar electron-nuclear couplings on top of the measured or calculated hyperfine tensors.

The routine initialises the spin system with one nitrogen nucleus and eighteen 13C nuclei. Nuclei are labelled according to Peaker, 2016, and labels are listed in sys.labels.

The electron g-tensor has principal values [2.00220 2.00220 2.00218]. For 14N the nitrogen hyperfine tensor is [81.3 81.3 114.0] MHz, and an axial quadrupolar coupling with D=-3.97 MHz is added; for 15N only the hyperfine coupling is present, with the opposite sign and principal values [-114.0 -114.0 -159.9] MHz. Each 13C hyperfine tensor is assembled from its principal values and the polar angles and azimuths of its principal axes, then symmetrised. The 13C hyperfine tensors and the site coordinates are first taken into the defect frame, in which the trigonal [111] axis points along [001]; the electron and nitrogen tensors are supplied in that frame already. Everything is then rotated into the requested orientation using the same convention as diamond_p1.m: the identity for '111', and the rotation that aligns [111] with [100] or [110] for the other two.

Syntax

    [sys,inter]=diamond_p1_13c(parameters)

Parameters

    a structure (parameters.*) with the following fields:

      .orientation   - '111', '110', or '100' crystal plane normal
                       aligned with the magnetic field

      .nitrogen      - '14N' or '15N'

Outputs

    sys   - Spinach system specification structure

    inter - Spinach interaction specification structure

Notes

The 13C site source map is as follows:

    G1_C1    - C1, Cox et al. 1994, Table 2
    G2_C3    - C3, Cox et al. 1994, Table 2, with sign from Peaker et al. 2016
    G3_calc  - Peaker et al. 2016, Table 4
    G4_C5    - C5, Cox et al. 1994, Table 2, assignment from Peaker et al. 2016
    G5_calc  - Peaker et al. 2016, Table 4
    G6_calc  - Peaker et al. 2016, Table 4
    G7_calc  - Peaker et al. 2016, Table 4
    G8_C2    - C2, Cox et al. 1994, Table 2, assignment from Peaker et al. 2016
    G9_calc  - Peaker et al. 2016, Table 4
    G10_calc - Peaker et al. 2016, Table 4
    G11_calc - Peaker et al. 2016, Table 4
    G12_calc - Peaker et al. 2016, Table 4
    G13_calc - Peaker et al. 2016, Table 4
    G14_C4   - C4, Cox et al. 1994, Table 2, assignment from Peaker et al. 2016
    G15_calc - Peaker et al. 2016, Table 4
    G16_calc - Peaker et al. 2016, Table 4
    G17_calc - Peaker et al. 2016, Table 4
    G18_calc - Peaker et al. 2016, Table 4

See also

diamond_n_inter.m, diamond_nvm_gs.m, diamond_p.m, diamond_p1.m, rotmat_align.m, zfs2mat.m, Import,_export,_and_visualisation

Version 2.13, authors: Alexey Bogdanov