Bayesian Optimization of Hubbard U’s for Investigating InGaN Superlattices

Bayesian Optimization of Hubbard U’s for Investigating InGaN Superlattices

In this study, we undertake a Bayesian optimization of the Hubbard U parameters of wurtzite GaN and InN. The optimized Us are then tested within the Hubbard-corrected local density approximation (LDA+U) approach against standard density functional theory, as well as a hybrid functional (HSE06). We p...

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Bibliographic Details
Main Authors: Maxim N. Popov, Jürgen Spitaler, Lorenz Romaner, Natalia Bedoya-Martínez, René Hammer
Format: Article
Language:English
Published: MDPI AG 2021-08-01
Series:Electronic Materials
Subjects:
InN
GaN
InGaN
superlattice
electronic structure
DFT+U
Online Access:https://www.mdpi.com/2673-3978/2/3/25

Internet

https://www.mdpi.com/2673-3978/2/3/25

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