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Computational workflows for perovskites: case study for lanthanide manganites.

Peter Kraus1,2, Paolo Raiteri2, Julian D Gale2

  • 1Institute for Material Science and Technology, Technische Universität Berlin, Hardenbergstr. 40, 10623 Berlin, Germany. peter.kraus@ceramics.tu-berlin.de.

Physical Chemistry Chemical Physics : PCCP
|May 17, 2023
PubMed
Summary
This summary is machine-generated.

A new computational protocol aids in selecting density functional theory methods for perovskite lattice constants without needing initial crystal structures. N12+U surprisingly outperformed 14 other methods for lanthanide manganites.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid State Physics

Background:

  • Robust computational workflows are crucial for exploratory studies, especially when system details are unknown.
  • Selecting appropriate computational methods, like density functional theory (DFT) approximations, is vital for accurate materials property prediction.
  • Open-source software offers accessible and reproducible computational tools for scientific research.

Purpose of the Study:

  • To propose a computational protocol for selecting DFT methods to study perovskite lattice constants using open-source software.
  • To validate the protocol by identifying the best-performing DFT method for lanthanide manganites.
  • To assess the transferability of method performance from gas-phase molecules to bulk materials and investigate phase transitions in defective perovskites.

Main Methods:

  • Development of a protocol for DFT method selection based on open-source software, not requiring initial crystal structures.
  • Validation using lanthanide manganite crystal structures and 15 DFT approximations.
  • Case study on defective LaMnO3 to evaluate phase transition prediction accuracy of shortlisted methods.

Main Results:

  • The N12+U method unexpectedly showed the best performance for lanthanide manganites among the 15 DFT approximations studied.
  • +U values derived from linear response theory were found to be robust and improve results.
  • Correlation between gas-phase diatomic bond length prediction and bulk structure performance requires careful interpretation; results for phase transition prediction in defective LaMnO3 were mixed.

Conclusions:

  • The developed protocol provides a reliable framework for selecting DFT methods for perovskite lattice constant studies.
  • N12+U is highlighted as a superior method for lanthanide manganites, and robust +U values enhance accuracy.
  • While some methods show promise, accurately capturing complex phenomena like defect-induced phase transitions remains challenging.