High-throughput density-functional perturbation theory phonons for inorganic materials

The knowledge of the vibrational properties of a material is of key importance to understand physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity among others. However, detailed experimental phonon spectra are available only for a limited number of materials, whic...

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Vydáno v:Sci Data
Hlavní autoři: Petretto, Guido, Dwaraknath, Shyam, P.C. Miranda, Henrique, Winston, Donald, Giantomassi, Matteo, van Setten, Michiel J., Gonze, Xavier, Persson, Kristin A., Hautier, Geoffroy, Rignanese, Gian-Marco
Médium: Artigo
Jazyk:Inglês
Vydáno: Nature Publishing Group 2018
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On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC5928854/
https://ncbi.nlm.nih.gov/pubmed/29714723
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/sdata.2018.65
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