QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: neerja on February 8, 2020, 08:35
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hello everyone,
i have made supercell of tio2 and doped with non metal and i want to calculate formation energy for ti -rich and o-rich condition. for that i need to specify chemical potential of ti and o. so how to specify ti and o chemical potential in order to get ti or o rich condition using charge point defect.
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Please take a look at these tutorials on charge defects: https://docs.quantumatk.com/tutorials/charged_defects/charged_defects.html and https://docs.quantumatk.com/tutorials/charged_point_defect_study_object/charged_point_defect_study_object.html.
For computing chemical potentials of Ti and O, you would need to do some bulk Ti and perhaps O2 molecule total energy calculations, see the tutorials mentioned.