pyro-displacements

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Description

Supporting information for: K. Eklund, A. J. Karttunen, Pyroelectric Effect in Tetragonal Ferroelectrics BaTiO3 and KNbO3 Studied with Density Functional Theory.

The repository includes modified displace.py and GenDisplacement.py scripts that can be used together with the ALAMODE software by T. Tadano (version 1.5.0).
Koska saatavillasyysk. 2023
JulkaisijaGitHub

Dataset Licences

  • MIT

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