127 research outputs found
Structural, electronic, vibrational and dielectric properties of LaBGeO from first principles
Structural, electronic, vibrational and dielectric properties of LaBGeO
with the stillwellite structure are determined based on \textit{ab initio}
density functional theory. The theoretically relaxed structure is found to
agree well with the existing experimental data with a deviation of less than
. Both the density of states and the electronic band structure are
calculated, showing five distinct groups of valence bands. Furthermore, the
Born effective charge, the dielectric permittivity tensors, and the vibrational
frequencies at the center of the Brillouin zone are all obtained. Compared to
existing model calculations, the vibrational frequencies are found in much
better agreement with the published experimental infrared and Raman data, with
absolute and relative rms values of 6.04 cm, and , respectively.
Consequently, numerical values for both the parallel and perpendicular
components of the permittivity tensor are established as 3.55 and 3.71 (10.34
and 12.28), respectively, for the high-(low-)frequency limit
Raman scattering from phonons and magnons in RFe3)BO3)4
Inelastic light scattering spectra of several members of the RFe3(BO3)4
family reveal a cascade of phase transitions as a function of temperature,
starting with a structural, weakly first order, phase transition followed by
two magnetic phase transitions. Those consist of the ordering of the Fe-spin
sublattice revealed by all the compound, and a subsequent spin-reorientational
transition for GdFe3(BO3)4. The Raman data evidence a strong coupling between
the lattice and magnetic degrees of freedom in these borates. The Fe-sublattice
ordering leads to a strong suppression of the low energy magnetic scattering,
and a multiple peaked two-magnon scattering continuum is observed. Evidence for
short-range correlations is found in the `paramagnetic' phase by the
observation of a broad magnetic continuum in the Raman data, which persists up
to surprisingly high temperatures.Comment: 17 pages, 13 figure
Crystal structure of NaNd[B6O9(OH)4] with an original chain radical [B 4 T B 2 Δ O9(OH)4] ∞ 4− . Its place in a new subgroup of hexaborates and structural analogs in various classes of compounds in terms of topology and symmetry analysis
New borate LaB5O8(OH)2 · 1.5H2O with a {4[3T + Δ]∞∞ + Δ}∞∞∞ complex framework. Its place in the structural system based on symmetry and topology analysis in terms of the OD theory
Topology–Symmetry analysis of the similarity and distinctions between the α and β modifications of Bi2[B8O15]. Prediction of structures
Compound La[B5O8(OH)2] with a new type of pentaborate layer based on the 5[3T + 2Δ] block: Topology-symmetry analysis and the position in the structural system
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