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I've mentioned this before, but noting here as it's come up again. The approach of having to create an input-fermi.dat file to then run a SC-Fermi process internally in TLC is:
A significant burden on the user to create this file, which has a unique format not used elsewhere, particularly for lower symmetry systems with many defects.
Confusing, as some users have expected they only needed to input the recombination-active defects to this (I will add a note to clarify this) which can give nonsense/inaccurate results.
Possibly inaccurate in a lot of cases, due to poor numerical convergence, improper degeneracy handling, fixed defect grouping, non-customisable with other thermodynamic constraints (e.g. T-dependent gap/chemical potentials, fixed impurity concentrations...), no site competition for high concentration defects etc, all of which are handled in doped's thermodynamics methods.
It would be much better if the user could provide known defect concentrations / sc Fermi level (e.g. from doped or otherwise) to avoid this step and its associated issues. And/or, if a dopedDefectThermodynamics object could be provided, which has all the required info readily available in simple convenience methods to (optionally) replace this part of the code
The text was updated successfully, but these errors were encountered:
I've mentioned this before, but noting here as it's come up again. The approach of having to create an
input-fermi.dat
file to then run a SC-Fermi process internally in TLC is:doped
's thermodynamics methods.It would be much better if the user could provide known defect concentrations / sc Fermi level (e.g. from
doped
or otherwise) to avoid this step and its associated issues. And/or, if adoped
DefectThermodynamics
object could be provided, which has all the required info readily available in simple convenience methods to (optionally) replace this part of the codeThe text was updated successfully, but these errors were encountered: