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First principles calculation and experimental investigation of lattice
dynamics in the rare earth pyrochlores R2Ti2O7 (R=Tb, Dy, Ho)
release_vujgpbunuvhspfxrme22oqulky
by
M Ruminy,
M Nunez Valdez,
B Wehinger,
A Bosak,
D T Adroja,
U Stuhr,
K
Iida,
K Kamazawa,
E Pomjakushina,
D Prabhakaran,
M K Haas,
L Bovo
(+6 others)
Released
as a article
.
2016
Abstract
We present a model of the lattice dynamics of the rare earth titanate
pyrochlores R2Ti2O7 (R=Tb, Dy, Ho), which are important materials in the study
of frustrated magnetism. The phonon modes are obtained by density functional
calculations, and these predictions are verified by comparison with scattering
experiments. Single crystal inelastic neutron scattering is used to measure
acoustic phonons along high symmetry directions for R=Tb, Ho; single crystal
inelastic x-ray scattering is used to measure numerous optical modes throughout
the Brillouin zone for R=Ho; and powder inelastic neutron scattering is used to
estimate the phonon density of states for R=Tb, Dy, Ho. Good agreement between
the calculations and all measurements is obtained, allowing confident
assignment of the energies and symmetries of the phonons in these materials
under ambient conditions. The knowledge of the phonon spectrum is important for
understanding spin-lattice interactions, and can be expected to be transferred
readily to other members of the series to guide the search for unconventional
magnetic excitations.
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1604.04160v1
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