ISIS Neutron and Muon Source Data Journal

Phonon-related properties of the rear-earth filled skutterides.

Abstract: In our recent work, we presented a comprehensive study of the electronic structure and Fermi surface of a series of rare-earth filled skutterudites. This has shed more light on superconductivity and thermoelectric properties of these systems. With ab initio optimised unit-cell geometries and electronic structure at hand, the phonon-related properties are only one-step away, rendering studies of nuclear quantum dynamics a low-hanging fruit. Capitalising on this pre-existing body of computational work, hereby we propose to employ it even further and provide a critical appraisal and benchmarking of the phonon-related properties of the rear-earth filled skutterides, RPt4Ge12 with R = La, Ce, and Pr. The primary aim of this proposal is to exploit the correlation between atom-projected vibrational densities of states and thermoelectric figure of merit of rare-earth skutterides.

Principal Investigator: Dr Gheorghe Lucian Pascut
Experimenter: Dr Matthew Krzystyniak
Experimenter: Professor Khandker Quader
Experimenter: Professor Michael Widom
Experimenter: Professor Giovanni Romanelli
Experimenter: Dr Matthias Gutmann
Local Contact: Dr Svemir Rudic
Experimenter: Dr Kaya Wei
Experimenter: Professor Luis Balicas
Experimenter: Mr Jeremy Spencer
Local Contact: Dr Anders Markvardsen

DOI: 10.5286/ISIS.E.RB2010247

ISIS Experiment Number: RB2010247

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Gheorghe Lucian Pascut et al; (2020): Phonon-related properties of the rear-earth filled skutterides., STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2010247

Data is released under the CC-BY-4.0 license.