Published May 14, 2024
| Version v1
Dataset
Open
Data for "Thermodynamic stability and vibrational properties of multi-alkali antimonides"
Authors/Creators
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1.
Humboldt-Universität zu Berlin
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2.
Carl von Ossietzky Universität Oldenburg
Description
Input and output files of the calculations presented in the publication "Thermodynamic stability and vibrational properties of multi-alkali antimonides".
All the DFT-relaxation and supercell calculations necessary to obtain the phonon properties are included. For Cs3Sb, K3Sb, and Na3Sb, additional calculations for each exchange-correlation functional are provided.
Files
Cs2KSb.zip
Files
(130.5 MB)
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md5:a509f2a06f528128cdfcfbd5fdbf3787
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5.6 MB | Preview Download |
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md5:d1faf51c986a51af575defa5e3d4695c
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md5:b1b00f5d8f783e937b755d78657694a6
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md5:28ca1bcb5b33632fd0457c100ecbe8c3
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25.3 MB | Preview Download |
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md5:685d0e7f649ce6fe9941e89fb02fae77
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8.5 MB | Preview Download |
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md5:be4c52b7ed1dacaaa72aa7c279478c37
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24.5 MB | Preview Download |
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md5:e39f819f0415bc264699ed522a3343c2
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36.6 MB | Preview Download |