author : Nicolas Roisin mail : nicolas.roisin@uclouvain.be affiliation : Institute of Information and Communication Technologies, Electronics and Applied Mathematics (ICTEAM), Université catholique de Louvain, Place du Levant 3, Louvain-la-Neuve, Belgium date : 28/03/2024

Structure

Data and code for the paper 
'Phonon-limited mobility for electrons and holes in highly-strained silicon' (2024) with authors Nicolas Roisin, Guillaume Brunin, Gian-Marco Rignanese, Denis Flandre, Jean-Pierre Raskin, and Samuel Poncé.

The directory 'data/' contains the main results of the electron and hole mobilities for silicon under uniaxial strain in the [100] crystal direction computed with ABINIT software. 
The directory 'code/' contains the bash and python scripts used in this work.

Code

- the directory 'code/abipy' contains the python script used to generate the flow to compute the phonon-limited mobility for a specific level of strain. The file 'run_relax.py' is used for the relaxation step before computed the mobility with 'run_mobility_SOC.py' and 'run_mobility_woSOC.py' taking into account the spin orbit coupling (SOC) or not, respectively. 
- the directory 'code/bash' contains the bash script used to launch the simulations. 'job.sh' is the bash script to launch a specific job on a cluster using slurm workload manager and 'launch.sh' is the bash script to perform the computation for several strain levels at once. 
- the directory 'code/pseudopotentials' contains the pseuropotentials used in this work, without non-linear core correction 'Si_woNLCC.psp8' and norm-conserving fully-relativistic 'Si_NCFR.psp8'.
- the directory 'code/relaxation_input' contains the inputs to perform the relaxation step of the strained silicon structure. 'straintensor.py' define the function to generate the new set of lattice vectors for strained silicon, while 'set_input.py' is the script to modify the input files of the relaxation step.

Data

The input file '.abi', output file '.abo' and log file '.log' are given for each strain level from 0 to 2%. The files for computations performed with and without spin-orbit coupling are in directories 'data/SOC' and 'data/woSOC', respectively.