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# Structural, electronic, elastic, power, and transport properties of β-Ga2O3 from first principles #
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# S. Poncé and F. Giustino
The data provided is as follow:
1) bands - example of bandstructure calculation.
2) breakdown-field - Breakdown field data as well as python script to plot it.
The data name convention is: BreakdownF.fmt_48_16_100 ==> a fine grid of 48x48x32 k-point and 16x16x12 q-point with a degaussw of 100 meV.
2.1) epw-rel-rel-semicore-new3 - example of base calculation used for 1.2)
2.2) epw-rel-rel-semicore-new3-brk4 - example of EPW simulation
3) elastic - example of calculation of elastic properties with thermo_pw softare
3.1) thermo_pw_el - electron part
3.2) thermo_pw_ph - phonon part
4) mobility calculation
4.1) epw-rel-rel-semicore - EPW base calculation used for hole and electron mobility
4.2) epw-rel-rel-semicore-cb1 - example of electron mobility
4.3) epw-rel-rel-semicore-vb1 - example of hole mobility
5) mode_scattering - Receipe to produce Fig. 5 of the manuscript.
5.1) Create the 1/T_nuq DOS contribution
RUN TDOS4.py
This read mobility_nuq.fmt and creates the file mobility_nuq-histogram or mobility_nuq-gaussian0.2
5.2) Compute the cumulative integral with cum_integral3.py
This creates the file mobility_nuq-histogram-cum or mobility_nuq-gaussian0.2-cum
The produce files have the following info:
# Phonon freq (meV) 1/Tx(omega) 1/Ty(omega) 1/Tz(omega) 1/T_average(omega)
5.3) Find the points from qlist (i.e. the q-points that have non-zero transition probability)
the point that are along high-symm lines using path1.py
Record manually the index of those points.
5.4) Compute the T_qnu on the BS along high symmetry line
This is done with Tpath1.py
The only non-zero contributions are on the XG, GM, YG and GZ
5.5) Plot everything with figure1.py
6) pp - LDA pseudopotential used in this work
7) program
4.1) EPW-Bfield-brk - Modified version of EPW v5.2 to produce the BreakdownF.fmt file used in this manuscript.