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 (Corresponding author)
, Georg Kresse
, Jurn Heinen
, Menno Bokdam

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

Original language	English
Article number	073604
Number of pages	14
Journal	Physical Review Materials
Volume	2
Issue number	7
DOIs	https://doi.org/10.1103/PhysRevMaterials.2.073604
Publication status	Published - 16 Jul 2018

Funding

We would like to thank D. Dubbeldam for valuable input for the classical simulations with RASPA. Funding by the Austrian Science Fund (FWF): P 30316-N27 is gratefully acknowledged. Computations were performed on the Vienna Scientific Cluster VSC3.

Austrian Fields of Science 2012

103018 Materials physics

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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10.1103/PhysRevMaterials.2.073604

Cite this

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

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

author = "Jonathan Lahnsteiner and Georg Kresse and Jurn Heinen and Menno Bokdam",

note = "Publisher Copyright: {\textcopyright} 2018 American Physical Society.",

year = "2018",

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doi = "10.1103/PhysRevMaterials.2.073604",

language = "English",

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AU - Lahnsteiner, Jonathan

AU - Kresse, Georg

AU - Heinen, Jurn

AU - Bokdam, Menno

PY - 2018/7/16

Y1 - 2018/7/16

KW - METHYLAMMONIUM LEAD IODIDE

KW - INITIO MOLECULAR-DYNAMICS

KW - TOTAL-ENERGY CALCULATIONS

KW - WAVE BASIS-SET

KW - PHASE-TRANSITIONS

KW - CATION ORIENTATION

KW - HYBRID PEROVSKITES

KW - ORGANIC CATIONS

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UR - https://arxiv.org/abs/1804.08253

UR - https://www.scopus.com/pages/publications/85059585588

U2 - 10.1103/PhysRevMaterials.2.073604

DO - 10.1103/PhysRevMaterials.2.073604

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JO - Physical Review Materials

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

Funding

Austrian Fields of Science 2012

Keywords

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Dynamics in perovskite photovoltaics

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

Funding

Austrian Fields of Science 2012

Keywords

Access to Document

Other files and links

Fingerprint

Projects

Dynamics in perovskite photovoltaics

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