Author Topic: charge point defect  (Read 248 times)

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Offline neerja

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charge point defect
« on: February 8, 2020, 08:35 »
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.

Offline Petr Khomyakov

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Re: charge point defect
« Reply #1 on: February 10, 2020, 13:03 »
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.