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

Publications: Contribution to journalArticlePeer Reviewed

Original languageEnglish
Article number073604
Number of pages14
JournalPhysical Review Materials
Volume2
Issue number7
DOIs
Publication statusPublished - 16 Jul 2018

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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