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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| Language: | English |
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MDPI AG
2021-08-01
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| Series: | Electronic Materials |
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| Online Access: | https://www.mdpi.com/2673-3978/2/3/25 |
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| author | Maxim N. Popov Jürgen Spitaler Lorenz Romaner Natalia Bedoya-Martínez René Hammer |
| author_facet | Maxim N. Popov Jürgen Spitaler Lorenz Romaner Natalia Bedoya-Martínez René Hammer |
| author_sort | Maxim N. Popov |
| collection | DOAJ |
| description | 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]<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>1</mn></msub></semantics></math></inline-formula>–[GaN]<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>n</mi></msub></semantics></math></inline-formula> superlattices (n = 2–5) stacked up along the <i>c</i>-axis. |
| first_indexed | 2024-03-10T07:44:25Z |
| format | Article |
| id | doaj.art-61ee5ac6c85b4647865140cae9d6811d |
| institution | Directory Open Access Journal |
| issn | 2673-3978 |
| language | English |
| last_indexed | 2024-03-10T07:44:25Z |
| publishDate | 2021-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Electronic Materials |
| spelling | doaj.art-61ee5ac6c85b4647865140cae9d6811d2023-11-22T12:47:02ZengMDPI AGElectronic Materials2673-39782021-08-012337038110.3390/electronicmat2030025Bayesian Optimization of Hubbard U’s for Investigating InGaN SuperlatticesMaxim N. Popov0Jürgen Spitaler1Lorenz Romaner2Natalia Bedoya-Martínez3René Hammer4Materials Center Leoben (MCL) Forschung GmbH, Roseggerstrasse 12, A-8700 Leoben, AustriaMaterials Center Leoben (MCL) Forschung GmbH, Roseggerstrasse 12, A-8700 Leoben, AustriaMaterials Center Leoben (MCL) Forschung GmbH, Roseggerstrasse 12, A-8700 Leoben, AustriaMaterials Center Leoben (MCL) Forschung GmbH, Roseggerstrasse 12, A-8700 Leoben, AustriaMaterials Center Leoben (MCL) Forschung GmbH, Roseggerstrasse 12, A-8700 Leoben, AustriaIn 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]<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>1</mn></msub></semantics></math></inline-formula>–[GaN]<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>n</mi></msub></semantics></math></inline-formula> superlattices (n = 2–5) stacked up along the <i>c</i>-axis.https://www.mdpi.com/2673-3978/2/3/25InNGaNInGaNsuperlatticeelectronic structureDFT+U |
| spellingShingle | Maxim N. Popov Jürgen Spitaler Lorenz Romaner Natalia Bedoya-Martínez René Hammer Bayesian Optimization of Hubbard U’s for Investigating InGaN Superlattices Electronic Materials InN GaN InGaN superlattice electronic structure DFT+U |
| title | Bayesian Optimization of Hubbard U’s for Investigating InGaN Superlattices |
| title_full | Bayesian Optimization of Hubbard U’s for Investigating InGaN Superlattices |
| title_fullStr | Bayesian Optimization of Hubbard U’s for Investigating InGaN Superlattices |
| title_full_unstemmed | Bayesian Optimization of Hubbard U’s for Investigating InGaN Superlattices |
| title_short | Bayesian Optimization of Hubbard U’s for Investigating InGaN Superlattices |
| title_sort | bayesian optimization of hubbard u s for investigating ingan superlattices |
| topic | InN GaN InGaN superlattice electronic structure DFT+U |
| url | https://www.mdpi.com/2673-3978/2/3/25 |
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