| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Draxl, Claudia
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (17/17 displayed)
- 2025How big is big data?citations
- 2025Extrapolation to the complete basis-set limit in density-functional theory using statistical learningcitations
- 2024Polar discontinuity governs surface segregation and interface termination: A case study of LaInO$_3$/BaSnO$_3$citations
- 2024Polar discontinuity governs surface segregation and interface termination: A case study of LaIn O3/ BaSn O3
- 2024FAIR Data Infrastructure with Enhanced Functionality and Domain Specific Applications
- 2024FAIR Data Infrastructure with Enhanced Functionality and Domain Specific Applications
- 2023Investigation of the Pd (1− x ) Zn x alloy phase diagram using ab initio modelling approachescitations
- 2023Shared metadata for data-centric materials sciencecitations
- 2023Investigation of the Pd(1−x)Znx alloy phase diagram using ab initio modelling approaches
- 2022Electronic Structure of (Organic‐)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functionalcitations
- 2022Numerical quality control for DFT-based materials databasescitations
- 2021Roadmap on organic-inorganic hybrid perovskite semiconductors and devicescitations
- 2021Attosecond state-resolved carrier motion in quantum materials probed by soft x-ray XANEScitations
- 2021Attosecond state-resolved carrier motion in quantum materials probed by soft x-ray XANEScitations
- 2021Electronic Structure of (Organic-)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functional
- 2021Roadmap on organic–inorganic hybrid perovskite semiconductors and devicescitations
- 2018Crystal-Phase Quantum Wires: One-Dimensional Heterostructures with Atomically Flat Interfacescitations
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article
Electronic Structure of (Organic‐)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functional
Abstract
<jats:title>Abstract</jats:title><jats:p>Organic–inorganic metal halide perovskites (HaPs) are intensively studied for their light‐harvesting properties. Owing to the interplay between strong electron–electron interaction and spin‐orbit coupling (SOC), their quantitative theoretical description is still a challenge as evidenced by the wide variety of results available in literature. Here, various methodologies for computing their electronic structure are evaluated, also accounting for SOC. More specific, theapproach as well as variants of the hybrid functionals PBE0 and HSE are at the center of the investigations. For both functionals, methods to determine the mixing parameter α are explored, and for HSE, the impact of the screening‐parameter ω is investigated. An extensive investigation of PbI<jats:sub>2</jats:sub>, a precursor of many HaPs, leads to the conclusion that hybrid functionals with α tuned by the density‐based mixing method are most suitable for obtaining band gaps comparable toresults. Moreover, this methodology is transferable to CsPbI<jats:sub>3</jats:sub>, and the same behavior is expected for the entire family of lead–iodine perovskites.</jats:p>