arXiv subjects

Cedric Weber

Publications and source records attributed to Cedric Weber.

44 records · Page 3Linked to original sources

arXiv2013

Impurity model for non-equilibrium steady states

We propose an out-of-equilibrium impurity model for the dynamical mean-field description of the Hubbard model driven by a finite electric field. The out-of-equilibrium impurity environment is represented by a collection of equilibrium reservoirs at different chemical potentials. We discuss the validity of the impurity model and propose a non-perturbative method, based on a quantum Monte Carlo solver, which provides the steady-state solutions of the impurity and original lattice problems. We discuss the relevance of this approach to other non-equilibrium steady-state contexts.

cond-mat.str-el↗

arXiv2013

Importance of many body effects in the kernel of hemoglobin for ligand binding

We propose a mechanism for binding of diatomic ligands to heme based on a dynamical orbital selection process. This scenario may be described as bonding determined by local valence fluctuations. We support this model using linear-scaling first-principles calculations, in combination with dynamical mean-field theory, applied to heme, the kernel of the hemoglobin metalloprotein central to human respiration. We find that variations in Hund's exchange coupling induce a reduction of the iron 3d density, with a concomitant increase of valence fluctuations. We discuss the comparison between our computed optical absorption spectra and experimental data, our picture accounting for the observation of optical transitions in the infrared regime, and how the Hund's coupling reduces, by a factor of five, the strong imbalance in the binding energies of heme with CO and O_2 ligands.

cond-mat.str-el↗

arXiv2012

Vanadium dioxide : A Peierls-Mott insulator stable against disorder

Vanadium dioxide undergoes a first order metal-insulator transition at 340 K. In this work, we develop and carry out state of the art linear scaling DFT calculations refined with non-local dynamical mean-field theory. We identify a complex mechanism, a Peierls-assisted orbital selection Mott instability, which is responsible for the insulating M$_1$ phase, and furthermore survives a moderate degree of disorder.

cond-mat.str-el↗

arXiv2012

Dimensional Crossover Driven by an Electric Field

We study the steady-state dynamics of the Hubbard model driven out-of-equilibrium by a constant electric field and coupled to a dissipative heat bath. For very strong field, we find a dimensional reduction: the system behaves as an equilibrium Hubbard model in lower dimensions. We derive steady-state equations for the dynamical mean field theory in the presence of dissipation. We discuss how the electric field induced dimensional crossover affects the momentum resolved and integrated spectral functions, the energy distribution function, as well as the steady current in the non-linear regime.

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arXiv2010

Strength of Correlations in electron and hole doped cuprates

High temperature superconductivity was achieved by introducing holes in a parent compound consisting of copper oxide layers separated by spacer layers. It is possible to dope some of the parent compounds with electrons, and their physical properties are bearing some similarities but also significant differences from the hole doped counterparts. Here, we use a recently developed first principles method, to study the electron doped cuprates and elucidate the deep physical reasons why their behavior is so different than the hole doped materials. We find that electron doped compounds are Slater insulators, e.g. a material where the insulating behavior is the result of the presence of magnetic long range order. This is in sharp contrast with the hole doped materials, where the parent compound is a Mott charge transfer insulator, namely a material which is insulating due to the strong electronic correlations but not due to the magnetic order.

cond-mat.str-el↗

arXiv2010

Apical oxygens and correlation strength in electron and hole doped copper oxides

We use the Local Density Approximation in combination with the Dynamical Mean Field Theory to carry out a comparative investigation of a typical electron doped and a typical hole doped copper oxide, NCCO and LSCO respectively. The parent compounds of both materials are strongly correlated electron systems in the vicinity of the metal to charge transfer insulator transition. In NCCO the magnetic long range order is essential to open a charge transfer gap, while Mott physics is responsible for the gap in LSCO. We highlights the role of the apical oxygens in determining the strength of the correlations and obtaining overall good agreement between theory and several experimentally determined quantities. Results for optical conductivity, polarized X-ray absorption and angle resolved photoemission are presented and compared with experiments.

cond-mat.str-el↗

arXiv2006

Bond-order modulated staggered flux phase for the $t{-}J$ model on the square lattice

Motivated by the observation of inhomogeneous patterns in some high-T$_c$ cuprate compounds, several variational Gutzwiller-projected wave-functions with built-in charge and bond order parameters are proposed for the extended $t-J-V$ model on the square lattice at low doping. First, following a recent Gutzwiller-projected mean-field approach by one of us (Phys. Rev. B. {\bf 72}, 060508(R) (2005)), we investigate, as a function of doping and Coulomb repulsion, the stability of the staggered flux phase with respect to small spontaneous modulations of squared unit cells ranging from $2\times 2$ to $\sqrt{32}\times\sqrt{32}$. It is found that a $4\times 4$ bond-order (BO) modulation appears spontaneously on top of the staggered flux pattern for hole doping around 1/8. A related wave-function is then constructed and optimized accurately and its properties studied extensively using an approximation-free variational Monte Carlo scheme. Finally, the competition of the BO-modulated staggered flux wave-function w.r.t. the d-wave RVB wave-function or the commensurate flux state is investigated. It is found that a short range Coulomb repulsion penalizes the d-wave superconductor and that a moderate Coulomb repulsion brings them very close in energy. Our results are discussed in connection to the STM observations in the under-doped regime of some cuprates.

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arXiv2005

Finite-temperature properties of frustrated classical spins coupled to the lattice

We present extensive Monte Carlo simulations for a classical antiferromagnetic Heisenberg model with both nearest ($J_1$) and next-nearest ($J_2$) exchange couplings on the square lattice coupled to the lattice degrees of freedom. The Ising-like phase transition, that appears for $J_2/J_1>1/2$ in the pure spin model, is strengthened by the spin-lattice coupling, and is accompanied by a lattice deformation from a tetragonal symmetry to an orthorhombic one. Evidences that the universality class of the transition does not change with the inclusion of the spin-lattice coupling are reported. Implications for ${\rm Li_2VOSiO_4}$, the prototype for a layered $J_1{-}J_2$ model in the collinear regime, are also discussed.

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