5–6 Dec 2019
CERN
Europe/Zurich timezone

Combined Density Functional Theory and Perturbed Angular Correlation study of SrMnGe2O6, SrCoGe2O6 and CaMnGe2O6

5 Dec 2019, 12:42
1m
61/1-201 - Pas perdus - Not a meeting room - (CERN)

61/1-201 - Pas perdus - Not a meeting room -

CERN

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Speaker

Ricardo Manuel Alves Pacheco Moreira (Universidade do Porto (PT))

Description

Multiferroic materials have been under the spotlight due to their fundamental scientific interest and for potential applications in technology. Among these interesting materials are the group of compounds belonging to the Pyroxene family with general chemical formula AM(Si,Ge)2O6. More specifically, SrMnGe2O6, SrCoGe2O6 and CaMnGe2O6 are isostructural, crystallizing with monoclinic C2/c symmetry and are characterized by zigzag chains of MnO6 octahedra linked by edge-sharing, separated by GeO4 tetrahedra chains along the same axis, linked by corner-sharing. Due to this arrangement these systems present a rich diversity of low-dimensional magnetic properties. The existence and possible interplay of low dimensionality and magnetic frustration results in multiferroic and/or magnetoelectric properties.
Since these properties might arise from local structural features that are not well described by methods based on long-range average structural models, the use of local probe studies is essential. In this context, hyperfine methods, such as perturbed angular correlation (PAC) spectroscopy where the study of the electric field gradient (EFG) in the vicinity of a probe atom, allows reconstructing of the atomic and electronic environment of the probe in the material, helps to clarify the origin of the properties exhibited in these systems. In this work a temperature dependent EFG study will be presented and discussed, guided by EFG simulation results using ab-initio WIEN2k, attempting to clarify the experimental observations in these compounds.

References:
[1] Lei Ding et al, J. Mater. Chem C, 2016, 4, 4236 [2] Lei Ding et al, Physical Review B 2016, 93 064423
[3] P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, J. Luitz, R. Laskowski, F. Tran and L. D. Marks, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schward, Techn. Universität Wien, Austria), 2018. ISBN 3-9501031-1-2

Primary authors

Araujo Joao Pedro Esteves De Araujo (Universidade do Porto (PT)) Armandina Maria Lima Lopes (Universidade do Porto (PT)) Dr Céline Darie (CNRS, Inst NEEL, Grenoble) Dr Céline Goujon (CNRS, Inst NEEL, Grenoble,) Dr Claire Colin (CNRS, Inst NEEL, Grenoble) Goncalo De Pinho Oliveira (Universidade do Porto (PT)) Joao Martins Correia (Universidade de Lisboa (PT)) Dr Lei Ding (ISIS Pulsed Neutron Facility, Rutherford Appleton Laboratory, Harwell Oxford) Muriel Legendre (CNRS, Inst NEEL, Grenoble) Pedro Miguel Da Rocha Rodrigues (Universidade do Porto (PT)) Ricardo Manuel Alves Pacheco Moreira (Universidade do Porto (PT)) Tiago Leal (IFIMUP, Universidade do Porto (PT))

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