Calculating Formation Energies using DFT + U

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rmz4ed
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Calculating Formation Energies using DFT + U

#1 Post by rmz4ed » Thu Aug 19, 2021 12:31 am

Hi,

I am trying to calculate the formation energies of compounds using DFT + U. As the constituent elements are either metals or gases (thus have no band gaps), I am wondering if I would need to calculate only the energies of the compounds with DFT + U and use regular DFT energies for the constituent elements, or if I would need to use a U correction for each constituent element energy calculation as well.

Thank you!

marie-therese.huebsch
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Re: Calculating Formation Energies using DFT + U

#2 Post by marie-therese.huebsch » Mon Aug 23, 2021 5:17 am

Dear rmz4ed,

I moved your question to From Users for Users, because I think it is rather a scientific question and other users may have some experience they can share here.

To increase the chances of getting helpful advice, maybe you could share more details about your workflow or system. Is there a reference where a similar method was used?

Best wishes,
Marie-Therese

rmz4ed
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Re: Calculating Formation Energies using DFT + U

#3 Post by rmz4ed » Mon Aug 23, 2021 1:02 pm

Hi,

Thank you very much for the response. I am interested in the formation energies of oxide systems in particular. For example, in the linked paper (https://www.sciencedirect.com/science/a ... 3911001854), LDA and LDA + U were used to calculate the formation energies of In2O3 and obtained different results. However, their exact calculation method is not specified.

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