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Merge Doped/PyScFermi backends to FermiSolver, docstring fleshing…
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… out, formatting etc
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kavanase committed Aug 11, 2024
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2 changes: 1 addition & 1 deletion docs/Tutorials.rst
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Expand Up @@ -15,6 +15,6 @@ tutorials:
thermodynamics_tutorial
chemical_potentials_tutorial
advanced_analysis_tutorial
py_sc_fermi_interface_tutorial
fermisolver_tutorial
plotting_customisation_tutorial
GGA_workflow_tutorial
1 change: 1 addition & 0 deletions docs/fermisolver_tutorial.ipynb
1 change: 0 additions & 1 deletion docs/py_sc_fermi_interface_tutorial.ipynb

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1,008 changes: 526 additions & 482 deletions doped/interface/fermi_solver.py

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2 changes: 1 addition & 1 deletion doped/thermodynamics.py
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Expand Up @@ -1679,7 +1679,7 @@ def get_quenched_fermi_level_and_concentrations(
defects/charge states are considered fixed and some are allowed to
re-equilibrate (e.g. highly mobile Li vacancies/interstitials). Modelling
these specific cases is demonstrated in:
https://doped.readthedocs.io/en/latest/py_sc_fermi_interface_tutorial.html
https://doped.readthedocs.io/en/latest/fermisolver_tutorial.html
This function works by calculating the self-consistent Fermi level and total
concentration of each defect at the annealing temperature, then fixing the
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2 changes: 1 addition & 1 deletion examples/thermodynamics_tutorial.ipynb
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Expand Up @@ -1938,7 +1938,7 @@
"```{tip}\n",
"The ’frozen defect’ approximation illustrated in these examples may not be totally applicable in cases where the material is slowly cooled from the annealing temperatures (allowing quasi-equilibrium to be attained at lower temperatures) or for highly-mobile defects which can migrate and potentially annihilate at room/operating temperatures (e.g. Li in battery materials). \n",
"\n",
"In such cases, more detailed/complex models are required to accurately predict the defect and carrier thermodynamics and electronic response. The advanced methods in [`doped.interface.fermi_solver`](https://github.com/SMTG-Bham/doped/blob/dopey_fermi/examples/py_sc_fermi_interface_tutorial.ipynb) can be used for these more complex analyses.\n",
"In such cases, more detailed/complex models are required to accurately predict the defect and carrier thermodynamics and electronic response. The advanced methods in [`doped.interface.fermi_solver`](https://github.com/SMTG-Bham/doped/blob/dopey_fermi/examples/fermisolver_tutorial.ipynb) can be used for these more complex analyses.\n",
"```"
]
},
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