Nanostructuring perovskite oxides: The impact of SrTiO3 nanocubes 3D self-assembly on thermal conductivity

The research demonstrates that nanostructuring the perovskite oxide SrTiO3 via 3D assemblage of nanocubes leads to a lower the thermal conductivity over a broad range of temperatures. This is particularly valuable in thermoelectric materials applications. The assemblages are comprised of pristine perovskite grain interiors confined by SrO or TiO2-rich interfaces resembling Ruddlesden Popper and Magneli phases. The research also demonstrates that it is possible to generate vibrational fingerprints of the by a combination of lattice and molecular dynamics. TiO2-rich assemblages display splitting of the active modes similar to anatase providing a way to distinguish them from SrO-rich assemblages. Finally, we show that the IR active low vibrational frequencies are sensitive to the structure and could provide an efficient experimental route for identifying and characterizing materials with very low thermal conductivity. The results are in the paper, while the repository contains the structures of all of the related structures used in the lattice and molecular dynamics calculations.

Catalysis and surfaces
Materials sciences

Cite this dataset as:
Parker, S., Molinari, M., Yeandel, S., 2016. Nanostructuring perovskite oxides: The impact of SrTiO3 nanocubes 3D self-assembly on thermal conductivity. Bath: University of Bath Research Data Archive. Available from:


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application/zip (3MB)


Steve Parker
University of Bath

Marco Molinari
University of Bath

Stephen Yeandel
University of Bath


Collection date(s):

From 2015 to 2016

Temporal coverage:

From 2015 to 2016


Data collection method:

Lattice Dynamics folder contains the Input files to calculate the PDOS using Phonopy Molecular Dynamics folder contains the structures minimized at 500K using the LAMMPS code


Engineering and Physical Sciences Research Council (EPSRC)

Materials Chemistry High End Computing Consortium

Engineering and Physical Sciences Research Council (EPSRC)

Nanostructured Thermoelectric Oxides for Energy Generation: A Combined Experimental and Modelling Investigation

Engineering and Physical Sciences Research Council (EPSRC)

Energy Materials: Computational Solutions

Publication details

Publication date: 2016
by: University of Bath

Version: 1


URL for this record:

Related articles

Yeandel, S. R., Molinari, M. and Parker, S. C., 2016. Nanostructuring perovskite oxides: the impact of SrTiO3 nanocube 3D self-assembly on thermal conductivity. RSC Advances, 6(115), pp.114069-114077. Available from:

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Steve Parker


Faculty of Science