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JOSS review R2 Q12; openjournals/joss-reviews#6433
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kavanase committed Apr 10, 2024
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"To calculate and plot defect formation energies, we need to know the chemical potentials of the elements\n",
" in the system (see the [YouTube defects tutorial](https://youtu.be/FWz7nm9qoNg) for more details on\n",
" this).\n",
"Since we have calculated the chemical potentials in the previous section [Chemical Potentials](#chemical_potentials), we can just load the results from the JSON file here:"
"Since we have calculated the chemical potentials in the previous ``Chemical Potentials`` section, we can just load the results from the JSON file here:"
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")"
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{
"metadata": {},
"cell_type": "markdown",
"source": [
"```{tip}\n",
"As shown above, can specify the chemical potential limit at which to obtain and plot the defect formation energies using the ``limit`` parameter, which we can set to either ``\"X-rich\"/\"X-poor\"`` where X is an element in the system, in which case the most X-rich/poor limit will be used (e.g. \"Cd-rich\"), or a key in the ``chempots[\"limits\"]`` dictionary (e.g. ``\"Cd-CdTe\"`` from that shown above). Alternatively, one can also provide a single chemical potential limit in the form of a dictonary to the ``DefectThermodynamics`` methods – see docstrings for more details.\n",
"``` "
]
},
{
"cell_type": "markdown",
"metadata": {},
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