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)2_2X

High-resolution thermal expansion measurements have been performed for exploring the mysterious "structureless transition" in (TMTTF)$_{2}$X (X = PF$_{6}$ and AsF$_{6}$), where charge ordering at $T_{CO}$ coincides with the onset of ferroelectric order. Particularly distinct lattice effects are found at $T_{CO}$ in the uniaxial expansivity along the interstack $\textbf{\textit{c*}}$-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 $T_{int}$ $\simeq$ 0.6 $\cdot$ $T_{CO}$ 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 CdCr2_2S4_4 from first principles

We have studied the dielectric properties of the ferromagnetic spinel CdCr$_2$S$_4$ 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 CdCr$_2$S$_4$ is not due to the softening of a polar mode. We suggest further experiments to clarify this point