Bayesian Optimization of Hubbard U’s for Investigating InGaN Superlattices
Keyword(s):
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 present the electronic band structures of wurtzite GaN, InN, and (1:1) InGaN superlattice. In addition, we demonstrate the outstanding performance of the new parametrization, when computing the internal electric-fields in a series of [InN]1–[GaN]n superlattices (n = 2–5) stacked up along the c-axis.
2018 ◽
Vol 57
(2)
◽
pp. 137-142
◽
2009 ◽
Vol 23
(32)
◽
pp. 5929-5934
◽
2020 ◽
Vol 22
◽
pp. 100756
◽
Keyword(s):
2009 ◽
Vol 23
(01)
◽
pp. 97-104
◽