1,568 research outputs found
Dynamical singlets and correlation-assisted Peierls transition in VO2
A theory of the metal-insulator transition in vanadium dioxide from the
high-temperature rutile to the low- temperature monoclinic phase is proposed on
the basis of cluster dynamical mean field theory, in conjunction with the
density functional scheme. The interplay of strong electronic Coulomb
interactions and structural distortions, in particular the dimerization of
vanadium atoms in the low temperature phase, plays a crucial role. We find that
VO2 is not a conventional Mott insulator, but that the formation of dynamical
V-V singlet pairs due to strong Coulomb correlations is necessary to trigger
the opening of a Peierls gap.Comment: 5 page
A New Scenario on the Metal-Insulator Transition in VO2
The metal-insulator transition in VO2 was investigated using the three-band
Hubbard model, in which the degeneracy of the 3d orbitals, the on-site Coulomb
and exchange interactions, and the effects of lattice distortion were
considered. A new scenario on the phase transition is proposed, where the
increase in energy level separation among the t_2g orbitals caused by the
lattice distortion triggers an abrupt change in the electronic configuration in
doubly occupied sites from an S=1 Hund's coupling state to a spin S=0 state
with much larger energy, and this strongly suppresses the charge fluctuation.
Although the material is expected to be a Mott-Hubbard insulator in the
insulating phase, the metal-to-insulator transition is not caused by an
increase in relative strength of the Coulomb interaction against the electron
hopping as in the usual Mott transition, but by the level splitting among the
t_2g orbitals against the on-site exchange interaction. The metal-insulator
transition in Ti2O3 can also be explained by the same scenario. Such a large
change in the 3d orbital occupation at the phase transition can be detected by
linear dichroic V 2p x-ray absorption measurements.Comment: 5 pages, 5 figures, to be published in J. Phys. Soc. Jpn. Vol. 72 No.
1
Electronic band structure and exchange coupling constants in ACr2X4 spinels
We present the results of band structure calculations for ACr2X4 (A=Zn, Cd,
Hg and X=O, S, Se) spinels. Effective exchange coupling constants between Cr
spins are determined by fitting the energy of spin spirals to a classical
Heisenberg model. The calculations reproduce the change of the sign of the
dominant nearest-neighbor exchange interaction J1 from antiferromagnetic in
oxides to ferromagnetic in sulfides and selenides. It is verified that the
ferromagnetic contribution to J1 is due to indirect hopping between Cr t2g and
eg states via X p states. Antiferromagnetic coupling between 3-rd Cr neighbors
is found to be important in all the ACr2X4 spinels studied, whereas other
interactions are much weaker. The results are compared to predictions based on
the Goodenough-Kanamori rules of superexchange.Comment: 15 pages, 10 figures, 3 table
Evidence for Lattice Effects at the Charge-Ordering Transition in (TMTTF)X
High-resolution thermal expansion measurements have been performed for
exploring the mysterious "structureless transition" in (TMTTF)X (X =
PF and AsF), where charge ordering at coincides with the
onset of ferroelectric order. Particularly distinct lattice effects are found
at in the uniaxial expansivity along the interstack
-direction. We propose a scheme involving a charge
modulation along the TMTTF stacks and its coupling to displacements of the
counteranions X. These anion shifts, which lift the inversion symmetry
enabling ferroelectric order to develop, determine the 3D charge pattern
without ambiguity. Evidence is found for another anomaly for both materials at
0.6 indicative of a phase transition
related to the charge ordering
Bistable buckled beam and force actuation: Experimental validations
AbstractThis paper presents recent experimental results on the switching of a simply supported buckled beam. Moreover, the present work is focussed on the experimental validation of a switching mechanism of a bistable beam presented in details in Camescasse et al. (2013). An actuating force is applied perpendicularly to the beam axis. Particular attention is paid to the influence of the force position on the beam on the switching scenario. The experimental set-up is described and special care is devoted to the procedure of experimental tests highlighting the main difficulties and how these difficulties have been overcome. Two situations are examined: (i) a beam subject to mid-span actuation and (ii) off-center actuation. The bistable beam responses to the loading are experimentally determined for the buckling force and actuating force as a function of the vertical position of the applied force (displacement control). A series of photos demonstrates the scenarios for both situations and the bifurcation between buckling modes are clearly shown, as well. The influence of the application point of the force on the bifurcation force is experimentally studied which leads to a minimum for the bifurcation actuating force. All the results extracted from experimental tests are compared to those coming from the modeling investigation presented in a previous work (Camescasse et al., 2013) which ascertains the proposed model for a bistable beam
Effects of strain on the electronic structure of VO_2
We present cluster-DMFT (CTQMC) calculations based on a downfolded
tight-binding model in order to study the electronic structure of vanadium
dioxide (VO_2) both in the low-temperature (M_1) and high-temperature (rutile)
phases. Motivated by the recent efforts directed towards tuning the physical
properties of VO_2 by depositing films on different supporting surfaces of
different orientations we performed calculations for different geometries for
both phases. In order to investigate the effects of the different growing
geometries we applied both contraction and expansion for the lattice parameter
along the rutile c-axis in the 3-dimensional translationally invariant systems
miming the real situation. Our main focus is to identify the mechanisms
governing the formation of the gap characterizing the M_1 phase and its
dependence on strain. We found that the increase of the band-width with
compression along the axis corresponding to the rutile c-axis is more important
than the Peierls bonding-antibonding splitting
Effective band-structure in the insulating phase versus strong dynamical correlations in metallic VO2
Using a general analytical continuation scheme for cluster dynamical mean
field calculations, we analyze real-frequency self-energies, momentum-resolved
spectral functions, and one-particle excitations of the metallic and insulating
phases of VO2. While for the former dynamical correlations and lifetime effects
prevent a description in terms of quasi-particles, the excitations of the
latter allow for an effective band-structure. We construct an
orbital-dependent, but static one-particle potential that reproduces the full
many-body spectrum. Yet, the ground state is well beyond a static one-particle
description. The emerging picture gives a non-trivial answer to the decade-old
question of the nature of the insulator, which we characterize as a ``many-body
Peierls'' state.Comment: 5 pages, 4 color figure
Polar phonons and intrinsic dielectric response of the ferromagnetic insulating spinel CdCrS from first principles
We have studied the dielectric properties of the ferromagnetic spinel
CdCrS from first principles. Zone-center phonons and Born effective
charges were calculated by frozen-phonon and Berry phase techniques within
LSDA+U. We find that all infrared-active phonons are quite stable within the
cubic space group. The calculated static dielectric constant agrees well with
previous measurements. These results suggest that the recently observed
anomalous dielectric behavior in CdCrS is not due to the softening of a
polar mode. We suggest further experiments to clarify this point
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