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#  Title: Guidelines for accurate and efficient calculations of mobilities in two-dimensional semiconductors    #
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#  Authors: Jiaqi Zhou, Samuel Poncé, and Jean-Christophe Charlier                                              #
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%                             Introduction of the data package                                %
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There are 7 folders for the calculation inputs and outputs, including 
valencePP+Quad+Berry+FR/
standardPP+Quad+Berry+FR/  
stringentPP+Quad+Berry+FR/  
standardPP+Quad+FR/  
standardPP+FR/  
standardPP+Quad+Berry+SR/  
standardPP+Quad+Berry+mix/  

The relaxed structures given in stringentPP+Quad+Berry+FR/2DM/relax/ is used for all the calculations, 2DM = GaP, InP, GaAs, InAs, GaSb, or InSb.
Besides, all folders include the following sub-folders: 
pseudopotentials/:  The pseudopotentials used in DFT calculation.  
scf/:               The self-consistent calculation.  
nscf/:              The non-self-consistent calculation.  
bands/:             The electron and phonon dispersions of ab initio calculation and Wannier functions. 
phonon/:            The DFPT calculation. q=0 calculation is given to show electrostatic properties.  
EPW/:               The electron and hole mobility calculations and quadrupole. 

The QE and EPW codes used for calculations are given in code/ folder. 
Note that the released qe-7.3 has a bug in the Berry connection as implementated in src_released_bug/. 
Here, two bugfix versions of EPW codes are given:
(1) code/q-e/EPW/src_A: Berry connection implementation is corrected by hacking ephwann_shuffle.f90.
(2) code/q-e/EPW/src_noA: Berry connection is turned off by hacking ephwann_shuffle.f90 and rigid_epw.f90.

Besides, the quadrupole was calculated using the released ABINIT v 9.8.2, all inputs are given in quadrupole_input/. 


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%                              Calculations for figure plotting                               %
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* --------------------  FIG3  

valencePP+Quad+Berry+FR v.s. standardPP+Quad+Berry+FR v.s. stringentPP+Quad+Berry+FR

Orbital information of valence, standard, and stringent pseudopotentials are given in TABLE S3 in SI. 
Besides, the fully relativistic effect, quadrupole and Berry connection corrections are always considered. 
All EPW calculations are performed by code/q-e/EPW/src_A.


* --------------------  FIG6   

standardPP+Quad+Berry+FR v.s. standardPP+Quad+FR v.s. standardPP+FR 

standardPP+Quad+Berry+FR :
Consider both quadrupole and Berry connection corrections.
EPW calculations are performed by code/q-e/EPW/src_A.

standardPP+Quad+FR :
Only consider quadrupole and neglect Berry connection correction.
EPW calculations are performed by code/q-e/EPW/src_noA.

standardPP+FR :
Neglect both quadrupole and Berry connection corrections.
A fully-zero quadrupole.fmt is given. 
EPW calculations are performed by code/q-e/EPW/src_noA.


* --------------------  FIG9  

standardPP+Quad+Berry+FR v.s. standardPP+Quad+Berry+SR

Fully and scalar relativistic effects are respectively considered in both treatments of electronic calculation for wavefunctions and phonon calculation for scattering potential variations.
Besides, the standard pseudopotential, quadrupole and Berry connection corrections are always considered. 
All EPW calculations are performed by code/q-e/EPW/src_A.


* --------------------  FIG12  

standardPP+Quad+Berry+FR v.s. standardPP+Quad+Berry+mix

Fully relativistic effects are always considered in the treatment of electronic calculation for wavefunctions.
Fully and scalar relativistic effects are respectively considered in the treatment of phonon calculation for scattering potential variations.
Besides, the standard pseudopotential, quadrupole and Berry connection corrections are always considered. 
All EPW calculations are performed by code/q-e/EPW/src_A.



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For the EPW code with gauge-covariant quadrupolar contributions, please see: 
Samuel Poncé, Miquel Royo, Massimiliano Stengel, Nicola Marzari, Marco Gibertini
Long-range electrostatic contribution to the electron-phonon couplings and mobilities of two-dimensional and bulk materials, Materials Cloud Archive 2023.58 (2023)
Doi: 10.24435/materialscloud:gf-5j


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The prefix name for all the materials' calculations is always 'graphene' which does not influence calculations. The material is given by folder name.