208 research outputs found
Study of the pressure effects in TiOCl by ab initio calculations
Electronic structure calculations on the low dimensional spin-1/2 compound
TiOCl were performed at several pressures in the orthorhombic phase, finding
that the structure is quasi-one-dimensional. The Ti3+ (d1) ions have one t2g
orbital occupied (dyz) with a large hopping integral along the b direction of
the crystal. The most important magnetic coupling is Ti-Ti along the b axis.
The transition temperature (Tc) has a linear evolution with pressure, and at
about 10 GPa this Tc is close to room temperature, leading to a room
temperature spin-Peierls insulator-insulator transition, with an important
reduction of the charge gap in agreement with the experiment. On the
high-pressure monoclinic phase, TiOCl presents two possible dimerized
structures, with a long or short dimerization. Long dimerized state occurs
above 15 GPa, and below this pressure the short dimerized structure is the more
stable phase.Comment: 3 pages, 3 embedded figures, 1 table. A. Pi\~neiro, et al.,J. Magn.
Magn. Mater. (2009) (accepted
Homopolar bond formation in ZnVO close to a metal-insulator transition
Electronic structure calculations for spinel vanadate ZnVO show that
partial electronic delocalization in this system leads to structural
instabilities. These are a consequence of the proximity to the
itinerant-electron boundary, not being related to orbital ordering. We discuss
how this mechanism naturally couples charge and lattice degrees of freedom in
magnetic insulators close to such a crossover. For the case of ZnVO,
this leads to the formation of V-V dimers along the [011] and [101] directions
that readily accounts for the intriguing magnetic structure of ZnVO.Comment: 5 pages, 3 figures, 1 tabl
Comparison of charge modulations in LaBaCuO and YBaCuO
A charge modulation has recently been reported in (Y,Nd)BaCuO
[Ghiringhelli {\em et al.} Science 337, 821 (2013)]. Here we report Cu
edge soft x-ray scattering studies comparing the lattice modulation associated
with the charge modulation in YBaCuO with that associated with
the well known charge and spin stripe order in LaBaCuO.
We find that the correlation length in the CuO plane is isotropic in both
cases, and is \AA for LaBaCuO and \AA for YBaCuO. Assuming weak inter-planar correlations of
the charge ordering in both compounds, we conclude that the order parameters of
the lattice modulations in LaBaCuO and
YBaCuO are of the same order of magnitude.Comment: 3 pages, 2 figure
CdV2O4: A rare example of a collinear multiferroic spinel
By studying the dielectric properties of the geometrically frustrated spinel
CdV2O4, we observe ferroelectricity developing at the transition into the
collinear antiferromagnetic ground state. In this multiferroic spinel,
ferroelectricity is driven by local magnetostriction and not by the more common
scenario of spiral magnetism. The experimental findings are corroborated by
ab-initio calculations of the electric polarization and the underlying spin and
orbital order. The results point towards a charge rearrangement due to
dimerization, where electronic correlations and the proximity to the
insulator-metal transition play an important role.Comment: 4+ pages, 3 figure
Pressure-induced metal-insulator transition in MgV_2O_4
On the basis of experimental thermoelectric power results and ab initio
calculations, we propose that a metal-insulator transition takes place at high
pressure (approximately 6 GPa) in MgV_2O_4.Comment: 2 pages, 3 figures, accepted in Physica B (Strongly Correlated
Electron Systems '07
Momentum-dependent charge correlations in YBaCuO superconductors probed by resonant x-ray scattering: Evidence for three competing phases
We have used resonant x-ray scattering to determine the momentum dependent
charge correlations in YBaCuO samples with highly ordered
chain arrays of oxygen acceptors (ortho-II structure). The results reveal
nearly critical, biaxial charge density wave (CDW) correlations at in-plane
wave vectors (0.315, 0) and (0, 0.325). The corresponding scattering intensity
exhibits a strong uniaxial anisotropy. The CDW amplitude and correlation length
are enhanced as superconductivity is weakened by an external magnetic field.
Analogous experiments were carried out on a YBaCuO crystal with
a dilute concentration of spinless (Zn) impurities, which had earlier been
shown to nucleate incommensurate magnetic order. Compared to pristine crystals
with the same doping level, the CDW amplitude and correlation length were found
to be strongly reduced. These results indicate a three-phase competition
between spin-modulated, charge-modulated, and superconducting states in
underdoped YBaCuO.Comment: 6 pages, 3 figures revised version, to appear in Phys. Rev. Let
Lattice dynamical signature of charge density wave formation in underdoped YBa2Cu3O6+x
We report a detailed Raman scattering study of the lattice dynamics in
detwinned single crystals of the underdoped high temperature superconductor
YBa2Cu3O6+x (x=0.75, 0.6, 0.55 and 0.45). Whereas at room temperature the
phonon spectra of these compounds are similar to that of optimally doped
YBa2Cu3O6.99, additional Raman-active modes appear upon cooling below ~170-200
K in underdoped crystals. The temperature dependence of these new features
indicates that they are associated with the incommensurate charge density wave
state recently discovered using synchrotron x-ray scattering techniques on the
same single crystals. Raman scattering has thus the potential to explore the
evolution of this state under extreme conditions.Comment: 12 pages, 11 figure
Enhanced dimerization of TiOCl under pressure: spin-Peierls - to - Peierls transition
We report high-pressure x-ray diffraction and magnetization measurements
combined with ab-initio calculations to demonstrate that the high-pressure
optical and transport transitions recently reported in TiOCl, correspond in
fact to an enhanced Ti3+-Ti3+ dimerization existing already at room
temperature. Our results confirm the formation of a metal-metal bond between
Ti3+ ions along the b-axis of TiOCl, accompanied by a strong reduction of the
electronic gap. The evolution of the dimerization with pressure suggests a
crossover from the spin-Peierls to a conventional Peierls situation at high
pressures.Comment: 9pages, 4 figure
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