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# Title: Enhanced Spin Hall Ratio in Two-Dimensional Semiconductors #
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# Authors: Jiaqi Zhou, Samuel Poncé, and Jean-Christophe Charlier #
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% Introduction to the python script : gen_win_in.py %
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gen_win_in.py: A post-processing python script
Functions: Extract DFT calculations' information
Generate Wannier90 input including projection module
Submit job for Wannierization
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% Introduction to the data package : IIIV_MXene_data/ %
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There are 6 folders for the calculation of 6 materials, GaAs, InAs, GaSb, InSb, Sc2CCl2, and Y2CBr2.
The pseudopotentials used in DFT calculation are given in pseudopotentials/.
Folders of GaAs, InAs, GaSb, and InSb include two sub-folders 1edoping/ and 2hdoping/,
respectively denoting the electron doping of 1e13 cm^-2 and the hole doping of 2e13 cm^-2.
Folder of Sc2CCl2 and Y2CBr2 only include one sub-folder 2hdoping/,
denoting the hole doping of 2e13 cm^-2.
Every sub-folder includes:
relax/: The structural optimization considering doping.
scf/: The self-consistent fully-relativistic calculation.
scf-SR/: The self-consistent scalar-relativistic calculation, only for phonon calculation.
nscf/: The non-self-consistent calculation.
bands/: The electron and phonon dispersions of ab initio calculation and Wannier functions.
phonon/: The DFPT calculation of doped systems. q=0 calculation is given as an example.
EPW/: The charge conductivity calculations of doped systems.
Wannierization/: The Wannierization for SHC calculation.
SHC/: The energy-dependent SHC calculation.
spin_Berry/: The k-resolved spin Berry curvature.
The released QE v.7.1, EPW v.5.8, and Wannier90 v.3.1.0 codes are used.
Note that in a 2D system, the conductivity's unit should be e^2/h or Ohm^-1.
For unit conversion, the output value in epw2.out with the unit of [Ohm.cm]^-1
should be multiplied by the thickness of calculated cell.
Namely, using the area to replace the volume in conductivity formula.
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% Introduction to the data package : HT_database/ %
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There are 216 folders for the calculation of monolayer semiconductors.
Every folder is named by the material's formula and space group.
Every folder includes:
aiida.in: The self-consistent fully-relativistic calculation input.
aiida.out: The self-consistent fully-relativistic calculation output.
aiida.win: The Wannierization input.
aiida.wout.cut: The Wannierization output, generated by (head -500; tail -500)<aiida.wout.
aiida_band.dat: The Wannier bands.
aiida_hr.dat: The Wannier Hamiltonian.
The released QE v.7.2 and Wannier90 v.3.1.0 codes are used.
The PseudoDojo of nc-fr-04_pbe_standard_upf version is used for all elements.
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The prefix name for all the materials' calculations is always 'aiida' which does not influence calculations. The material is given by folder name.