Finite-temperature structure of the MAPbI(3) perovskite: Comparing density functional approximations and force fields to experiment

Jonathan Lahnsteiner; Georg Kresse; Jurn Heinen; Menno Bokdam

doi:10.1103/PhysRevMaterials.2.073604

Finite-temperature structure of the MAPbI(3) perovskite: Comparing density functional approximations and force fields to experiment

Jonathan Lahnsteiner (Korresp. Autor*in), Georg Kresse, Jurn Heinen, Menno Bokdam

Computergestützte Materialphysik

Veröffentlichungen: Beitrag in Fachzeitschrift › Artikel › Peer Reviewed

Originalsprache	Englisch
Aufsatznummer	073604
Seitenumfang	14
Fachzeitschrift	Physical Review Materials
Jahrgang	2
Ausgabenummer	7
DOIs	https://doi.org/10.1103/PhysRevMaterials.2.073604
Publikationsstatus	Veröffentlicht - 16 Juli 2018

ÖFOS 2012

103018 Materialphysik

Zugriff auf Dokument

10.1103/PhysRevMaterials.2.073604

Andere Dateien und Links

Dynamik in Perowskit-Photovoltaik
Bokdam, M. & Lahnsteiner, J.
1/07/17 → 30/06/20
Projekt: Forschungsförderung

Zitationsweisen

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keywords = "METHYLAMMONIUM LEAD IODIDE, INITIO MOLECULAR-DYNAMICS, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET, PHASE-TRANSITIONS, CATION ORIENTATION, HYBRID PEROVSKITES, ORGANIC CATIONS, CH3NH3PBI3, BEHAVIOR",

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AU - Lahnsteiner, Jonathan

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AU - Bokdam, Menno

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KW - TOTAL-ENERGY CALCULATIONS

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Finite-temperature structure of the MAPbI(3) perovskite: Comparing density functional approximations and force fields to experiment

ÖFOS 2012

Zugriff auf Dokument

Andere Dateien und Links

Fingerprint

Projekte

Dynamik in Perowskit-Photovoltaik

Zitationsweisen