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 a Eu-doped phosphor SrAlLi3N4:Eu presenting two non-equivalent sites for Eu.

See also examples/flows/run_lumi_Eu_doped_SLA.py

Read the 4 points netcdf file produced by the two LumiWork

import pandas as pd

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

SLA_site_1 = DeltaSCF.from_four_points_file(
    [
        abidata.ref_file("site_1_relaxed_gs_out_GSR.nc"),
        abidata.ref_file("site_1_unrelaxed_ex_out_GSR.nc"),
        abidata.ref_file("site_1_relaxed_ex_out_GSR.nc"),
        abidata.ref_file("site_1_unrelaxed_gs_out_GSR.nc"),
    ]
)

SLA_site_2 = DeltaSCF.from_four_points_file(
    [
        abidata.ref_file("site_2_relaxed_gs_out_GSR.nc"),
        abidata.ref_file("site_2_unrelaxed_ex_out_GSR.nc"),
        abidata.ref_file("site_2_relaxed_ex_out_GSR.nc"),
        abidata.ref_file("site_2_unrelaxed_gs_out_GSR.nc"),
    ]
)

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

SLA_site_1.plot_lineshape_1D_zero_temp(
    energy_range=[0.5, 3], max_m=20, phonon_width=0.02, with_omega_cube=True, normalized="Area"
)

To get a panda dataframe with the main results:

dataframes = []
df_1 = SLA_site_1.get_dataframe("Site_1")
df_2 = SLA_site_2.get_dataframe("Site_2")

pd.concat([df_1, df_2])

To plot the magnitude of the displacements

SLA_site_1.plot_delta_R_distance(defect_symbol="Eu")

To draw the configuration coordinates diagram.

SLA_site_1.draw_displaced_parabolas(scale_eff_freq=2.5)
SLA_site_2.draw_displaced_parabolas(scale_eff_freq=2.5)

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