Experimental and Theoretical Infrared Signatures of REMO3 (RE = La, Pr, Nd, Sm, and M = Co, Fe) Perovskites

Emile Haye, Erwan André, Fabien Capon, Silvère Barrat, Marco De La Pierre, Roberto Dovesi, Cédric Carteret

Research output: Contribution to journalArticle

Abstract

The aim of this work is to investigate the consequences of lattice distortion on the vibrational features of rare-earth perovskites. To this end, a series of REMO3 compounds has been synthesized with different rare earths (RE = La, Pr, Nd, Sm) and different transition metals (M = Fe, Co) to evaluate their respective role on lattice distortion. Thin films of these materials have been deposited by magnetron cosputtering in the reactive mode and followed by annealing in air with the same experimental conditions. Characterizations including energy-dispersive X-ray spectroscopy, X-ray diffraction, and Fourier transform infrared spectroscopy have been completed by density functional theory periodic calculations to investigate the octahedra tilt angles and to assign the vibrational spectra. The decrease of RE radius enhances the distortion of the chains of octahedra that can be followed both through the calculated mean tilt angle and experimentally by the profile of the M–O–M bending region. The magnitude of the distortion depends on the dimension of the cuboctahedric site hosting the RE that is controlled by the M radius.
Original languageEnglish
Pages (from-to)10519-10525
Number of pages7
JournalJournal of Physical Chemistry C
Volume122
Issue number19
DOIs
Publication statusPublished - 17 May 2018

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infrared signatures
perovskites
Infrared radiation
Rare earths
rare earth elements
MOM (semiconductors)
radii
Vibrational spectra
vibrational spectra
Transition metals
Fourier transform infrared spectroscopy
Density functional theory
x rays
transition metals
infrared spectroscopy
Annealing
density functional theory
X ray diffraction
Thin films
annealing

Cite this

Haye, Emile ; André, Erwan ; Capon, Fabien ; Barrat, Silvère ; De La Pierre, Marco ; Dovesi, Roberto ; Carteret, Cédric. / Experimental and Theoretical Infrared Signatures of REMO3 (RE = La, Pr, Nd, Sm, and M = Co, Fe) Perovskites. In: Journal of Physical Chemistry C. 2018 ; Vol. 122, No. 19. pp. 10519-10525.
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Experimental and Theoretical Infrared Signatures of REMO3 (RE = La, Pr, Nd, Sm, and M = Co, Fe) Perovskites. / Haye, Emile; André, Erwan; Capon, Fabien; Barrat, Silvère; De La Pierre, Marco; Dovesi, Roberto; Carteret, Cédric.

In: Journal of Physical Chemistry C, Vol. 122, No. 19, 17.05.2018, p. 10519-10525.

Research output: Contribution to journalArticle

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AU - André, Erwan

AU - Capon, Fabien

AU - Barrat, Silvère

AU - De La Pierre, Marco

AU - Dovesi, Roberto

AU - Carteret, Cédric

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