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2018 ; 74
(Pt 4
): 308-321
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A group-theoretical approach to enumerating magnetoelectric and multiferroic
couplings in perovskites
#MMPMID29978842
Senn MS
; Bristowe NC
Acta Crystallogr A Found Adv
2018[Jul]; 74
(Pt 4
): 308-321
PMID29978842
show ga
A group-theoretical approach is used to enumerate the possible couplings between
magnetism and ferroelectric polarization in the parent Pm{\overline 3}m
perovskite structure. It is shown that third-order magnetoelectric coupling terms
must always involve magnetic ordering at the A and B sites which either
transforms both as R-point or both as X-point time-odd irreducible
representations (irreps). For fourth-order couplings it is demonstrated that this
criterion may be relaxed allowing couplings involving irreps at X-, M- and
R-points which collectively conserve crystal momentum, producing a
magnetoelectric effect arising from only B-site magnetic order. In this case,
exactly two of the three irreps entering the order parameter must be time-odd
irreps and either one or all must be odd with respect to inversion symmetry. It
is possible to show that the time-even irreps in this triad must transform as one
of: X(1)(+), M(3,5)(-) or R(5)(+), corresponding to A-site cation order, A-site
antipolar displacements or anion rocksalt ordering, respectively. This greatly
reduces the search space for type-II multiferroic perovskites. Similar arguments
are used to demonstrate how weak ferromagnetism may be engineered and a variety
of schemes are proposed for coupling this to ferroelectric polarization. The
approach is illustrated with density functional theory calculations on
magnetoelectric couplings and, by considering the literature, suggestions are
given of which avenues of research are likely to be most promising in the design
of novel magnetoelectric materials.