Ghorbani, Elaheh ; Villa, Lorenzo ; Erhart, Paul ; Klein, Andreas ; Albe, Karsten (2022)
Self-consistent calculations of charge self-trapping energies: A comparative study of polaron formation and migration in PbTiO3.
In: Physical Review Materials, 6 (7)
doi: 10.1103/PhysRevMaterials.6.074410
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
This study presents a systematic assessment of the behavior of self-trapped electrons in PbTiO3, which is a prototypical ferroelectric material with a wide range of technological applications. Since modeling of polarons depends sensitively on the applied method, the goal of this work is to identify the parameters used in density functional theory (DFT), which allow to predict the properties of polarons with high accuracy. The DFT+U method is employed to benchmark how the choice of k-mesh grids, lattice parameters, and pseudopotential (PP) affects the polaron trapping energy. Then, the appropriate parameters were used to study polaron trapping energy and its optical transition using the HSE06 hybrid functional. It is shown that the magnitude of the trapping energy is highly sensitive to the choice of the PP and the applied lattice parameters. A comparison of polaron trapping energies using the two functionals indicates proximity of the DFT+U result to the HSE06 result. Finally, configuration coordinate diagrams for the polaron-associated absorption and luminescence peaks in PbTiO3 are presented and compared to experiments.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2022 |
| Autor(en): | Ghorbani, Elaheh ; Villa, Lorenzo ; Erhart, Paul ; Klein, Andreas ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | Self-consistent calculations of charge self-trapping energies: A comparative study of polaron formation and migration in PbTiO3 |
| Sprache: | Englisch |
| Publikationsjahr: | 28 Juli 2022 |
| Verlag: | American Physical Society |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Review Materials |
| Jahrgang/Volume einer Zeitschrift: | 6 |
| (Heft-)Nummer: | 7 |
| DOI: | 10.1103/PhysRevMaterials.6.074410 |
| Kurzbeschreibung (Abstract): | This study presents a systematic assessment of the behavior of self-trapped electrons in PbTiO3, which is a prototypical ferroelectric material with a wide range of technological applications. Since modeling of polarons depends sensitively on the applied method, the goal of this work is to identify the parameters used in density functional theory (DFT), which allow to predict the properties of polarons with high accuracy. The DFT+U method is employed to benchmark how the choice of k-mesh grids, lattice parameters, and pseudopotential (PP) affects the polaron trapping energy. Then, the appropriate parameters were used to study polaron trapping energy and its optical transition using the HSE06 hybrid functional. It is shown that the magnitude of the trapping energy is highly sensitive to the choice of the PP and the applied lattice parameters. A comparison of polaron trapping energies using the two functionals indicates proximity of the DFT+U result to the HSE06 result. Finally, configuration coordinate diagrams for the polaron-associated absorption and luminescence peaks in PbTiO3 are presented and compared to experiments. |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Elektronenstruktur von Materialien 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung LOEWE LOEWE > LOEWE-Schwerpunkte LOEWE > LOEWE-Schwerpunkte > FLAME - Fermi Level Engineering Antiferroelektrischer Materialien für Energiespeicher und Isolatoren Zentrale Einrichtungen Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) > Hochleistungsrechner |
| Hinterlegungsdatum: | 29 Jul 2022 06:46 |
| Letzte Änderung: | 11 Jan 2023 09:25 |
| PPN: | 497714213 |
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