Luminescent properties (1D-CCM)

This example shows how to post-process the results of a LumiWork following a one-dimensional configuration coordinate model (1D-CCM). Based on NV- center in diamond (64 atoms supercell).

import abipy.data as abidata
from abipy.lumi.deltaSCF import DeltaSCF

Read the 4 points netcdf file produced by a LumiWork

NV_center = DeltaSCF.from_four_points_file(
    [
        abidata.ref_file("relaxed_gs_out_GSR.nc"),
        abidata.ref_file("unrelaxed_ex_out_GSR.nc"),
        abidata.ref_file("relaxed_ex_out_GSR.nc"),
        abidata.ref_file("unrelaxed_gs_out_GSR.nc"),
    ]
)

To draw the configuration coordinates diagram.

NV_center.draw_displaced_parabolas(scale_eff_freq=4)

To plot the luminescence lineshape following the one effective phonon mode model at 0K

NV_center.plot_lineshape_1D_zero_temp(
    energy_range=[0.5, 3], max_m=20, phonon_width=0.02, with_omega_cube=True, normalized="Sum"
)

To get a panda dataframe with the main results:

NV_center.get_dataframe()

To plot the magnitude of the displacements/forces, from the N atom.

NV_center.plot_delta_R_distance(defect_symbol="N")
NV_center.plot_delta_F_distance(defect_symbol="N")

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To visualise displacements in 3D

NV_center.displacements_visu()

To plot the four band structures associated to each point nscf_files are obtained in a LumiWork by activating the BS computations

nscf_files = [
    abidata.ref_file("relaxed_gs_nscf_GSR.nc"),
    abidata.ref_file("unrelaxed_ex_nscf_GSR.nc"),
    abidata.ref_file("relaxed_ex_nscf_GSR.nc"),
    abidata.ref_file("unrelaxed_gs_nscf_GSR.nc"),
]

NV_center.plot_four_BandStructures(nscf_files, ylims=[-4, 4])