Predicting Accurate Phonon Spectra: An Improved Description of Lattice Dynamics in Thermoelectric Clathrates Based on the SCAN Meta-GGA Functional

Erstveröffentlichung
2019
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Wissenschaftlicher Artikel


Authors
Euchner, Holger
Gross, Axel
Faculties
Fakultät für Naturwissenschaften
Institutions
Helmholtz-Institut Ulm
Institut für Theoretische Chemie
Published in
Chemistry of Materials ; 31 (2019), 7. - S. 2571-2576. - ISSN 0897-4756. - eISSN 1520-5002
Link to publication
https://dx.doi.org/10.1021/acs.chemmater.9b00216
Funding information
MWK Baden-Württemberg, Germany
Deutsche Forschungsgemeinschaft (DFG)
Dewey Decimal Group
DDC 540 / Chemistry & allied sciences
DDC 620 / Engineering & allied operations
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