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Pressure‐dependent X‐ray diffraction of the multiferroics R Mn 2 O 5
Author(s) -
Peng Wei,
Balédent Victor,
Lepetit Marie-Bernadette,
Vaunat Antoine,
Rebolini Elisa,
Greenblatt Martha,
Foury-Leylekian Pascale
Publication year - 2019
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520619007844
Subject(s) - multiferroics , antiferromagnetism , density functional theory , condensed matter physics , diffraction , scattering , lattice (music) , materials science , x ray , lattice constant , crystallography , chemistry , physics , computational chemistry , ferroelectricity , optoelectronics , acoustics , dielectric , optics , quantum mechanics
The room‐temperature structural properties of the R Mn 2 O 5 multiferroics have been investigated under pressure, using powder X‐ray scattering and density functional theory (DFT) calculations. It was possible to determine the lattice parameters and the main atomic positions as a function of pressure. Good agreement was observed between the X‐ray and DFT results for most of the determined crystallographic data. From the DFT calculations, it was possible to infer the pressure evolution of the exchange interactions, and this analysis led to the conclusion that the onset of the q = (½, 0, ½) magnetic structure under pressure is related to the increase in the J 1 super‐exchange terms (due to the reduction in the Mn—O distances) compared with the Mn— R exchange interactions. In addition, the 1D antiferromagnetic character of the compounds should be reinforced under pressure.