Published December 31, 2018 | Version v1

Supplementary data for "Stability and flexibility of Heterometallic Formate Perovskites with the Dimethylammonium Cation: Pressure-induced Phase transitions and Density Functional Theory Calculations"

Authors/Creators

  • 1. Danish Technical University

Description

Optimized structures for DMANaCr, DMAKCr and DMAZn.

For each structure there is a zip-file containing the force constants used for the phonon calculation, the phonon frequencies at the gamma point, the calculated thermal properties and the phonon partial density of states.

For further information see the associated paper.

Files

Phonons-DMAKCr.zip

Files (2.6 MB)

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md5:66171d6172f6c9db3ff9c3064f0209ab
10.9 kB Download
md5:c26b71d8f1084d6ff14ff0494f09dd49
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md5:2223af0d0f41409647e2c30b4e40880f
16.2 kB Download
md5:5c2375f44e326451a1b33266a42aae44
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md5:672775515df764ee9d71fad7f7930ad4
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md5:3e76ad0681d21ff5e8cf2dfa59b91db0
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md5:d1b6ea2fe4cc651530c9b07bc773a662
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Additional details

Related works

Is supplement to
10.1039/C8CP07131D (DOI)