DOI: 10.5281/zenodo.17444758
title: Data from ''Tunable unconventional spin orbit torque magnetization dynamics in van der Waals heterostructures''

description: This repository contains the source data from all experiments and theory presented in the paper ''Tunable unconventional spin orbit torque magnetization dynamics in van der Waals heterostructures'' and its supplementary information file. 

For the experimental data, there are Excel file, each named after the corresponding figure number and contains multiple sheets, with each sheet representing a specific panel from that figure. The sheets are labeled with the respective figure and panel numbers.

Data from theory and DFT works:

The theorectical data contained in this repository are generated by performing DFT calculations using Quantum Espresso suite and then by using post-processing package PAOFLOW as described in the Method section of the main manuscript. Guidelines to generate the data contained in the folders are given on official page of PAOFLOW:

Below are the description of data contained in each folder:

1. dft_input_file: contains DFT (Quantum Espresso) input file

2. Band_structure_and_spin_bands: contains data to plot band structures and spin-resolved bands

3. Fermi_surfaces: contains .bxsf files to visualize Fermi surfaces

4. Berry_curvature_and_spin_textures: conatins .bxsf files to visualize Berry curvature and spin texture (for 3D Brillouin zone)

5. SHC_data: contains .dat files to plot spin Hall conductivities - contains 27 files

6. REE_data: contains .dat files to plot Rashba-Edelstein susceptibility tensors - contains two files

Plotting_scripts: contains some python plotting scripts to plot above data sets

Guidelines to generate figures for the main text

Figure 6 (a): The crystal structure is visualized using VESTA or XCRYSDEN. The input file is contained in folder 1.dft_input_file.

Figure 6 (b): Python script to plot the band structure is contained in folder Plotting_scripts; the script to run is named plot_bs.py.

Figure 6 (d/e/f): Python script to plot the band structure is contained in folder Plotting_scripts; the script to run is named plot_she.py. The script can be edited to plot any of the 27 SHC components.

Guidelines to generate figures for the supplementary text

Figure s11 (a): The .bxsf files to plot Fermi surfaces are contained in the folder 3.Fermi_surfaces. The Fermi surface/s can be visualized using external tool such as XCRYSDEN, Fermisurfer, etc.

Figure s11 (b): The .bxsf files to plot spin Berry curvature are contained in the folder 4.Berry_curvature_and_spin_textures. The file names for the data starts with Spin_Berry_. The data contained in these files corresponds to same bands and k-points of Fermi surface data contained in 3.Fermi_surfaces.

Figure s12: Use python script plot_spin.py contained in folder Plotting_scripts to plot spin-resolved bands. User can choose which component of spin to plot within the script.

Figure s13 (a): Use python script plot_bs2.py contained in folder Plotting_scripts to plot electronic band structure.

Figure s13 (b): Use data from folder 3.Fermi_surfaces: to plot Fermi surface and color code the surface with energy difference between two bands shown in Figure s13 (a)

Figure s13 (c): Use data from folder 3.Fermi_surfaces: and 4.Berry_curvature_and_spin_textures to plot Fermi surfaces and color code the surfaces with corresponding spin Berry curvature data.

Figure s14: Use python script plot_cisp.py contained in folder Plotting_scripts to plot Rashba-Edelstein susceptibility tensor