Search results for " electrons"
showing 10 items of 1168 documents
Universal probes for antiferromagnetic correlations and entropy in cold fermions on optical lattices
2012
We determine antiferromagnetic (AF) signatures in the half-filled Hubbard model at strong coupling on a cubic lattice and in lower dimensions. Upon cooling, the transition from the charge-excitation regime to the AF Heisenberg regime is signaled by a universal minimum of the double occupancy at entropy s=S/(N k_B)=s*=ln(2) per particle and a linear increase of the next-nearest neighbor (NNN) spin correlation function for s<s*. This crossover, driven by a gain in kinetic exchange energy, appears as the essential AF physics relevant for current cold-atom experiments. The onset of long-range AF order (at low s on cubic lattices) is hardly visible in nearest-neighbor spin correlations versus s,…
Defect states and excitations in a Mott insulator with orbital degrees of freedom: Mott-Hubbard gap versus optical and transport gaps in doped systems
2013
We address the role played by charged defects in doped Mott insulators with active orbital degrees of freedom. It is observed that defects feature a rather complex and rich physics, which is well captured by a degenerate Hubbard model extended by terms that describe crystal-field splittings and orbital-lattice coupling, as well as by terms generated by defects such as the Coulomb potential terms that act both on doped holes and on electrons within occupied orbitals at undoped sites. We show that the multiplet structure of the excited states generated in such systems by strong electron interactions is well described within the unrestricted Hartree-Fock approximation, once the symmetry breaki…
Orbital-selective Mott transitions in the anisotropic two-band Hubbard model at finite temperatures
2005
The anisotropic degenerate two-orbital Hubbard model is studied within dynamical mean-field theory at low temperatures. High-precision calculations on the basis of a refined quantum Monte Carlo (QMC) method reveal that two distinct orbital-selective Mott transitions occur for a bandwidth ratio of 2 even in the absence of spin-flip contributions to the Hund exchange. The second transition -- not seen in earlier studies using QMC, iterative perturbation theory, and exact diagonalization -- is clearly exposed in a low-frequency analysis of the self-energy and in local spectra.
Density gradients for the exchange energy of electrons in two dimensions
2009
We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been fully investigated for electrons in two dimensions. We follow the approach originally proposed by Becke for three-dimensional systems [Int. J. Quantum Chem. 23, 1915 (1983), J. Chem. Phys. 85, 7184 (1986)]. The resulting functional depends on two parameters that are adjusted to a test set of parabolically confined quantum dots. Our exchange functional is then tested on a variety of systems with promising results, reducing the error in the exchange energy b…
XXZ-like phase in the F-AF anisotropic Heisenberg chain
2008
By means of the Density Matrix Renormalization Group technique, we have studied the region where $XXZ$-like behavior is most likely to emerge within the phase diagram of the F-AF anisotropic extended ($J-J'$) Heisenberg chain. We have analyzed, in great detail, the equal-time two-spin correlation functions, both in- and out-of- plane, as functions of the distance (and momentum). Then, we have extracted, through an accurate fitting procedure, the exponents of the asymptotic power-law decay of the spatial correlations. We have used the exact solution of $XXZ$ model ($J'=0$) to benchmark our results, which clearly show the expected agreement. A critical value of $J'$ has been found where the r…
The fate of the resonating valence bond in graphene
2011
We apply a variational wave function capable of describing qualitatively and quantitatively the so called "resonating valence bond" in realistic materials, by improving standard ab initio calculations by means of quantum Monte Carlo methods. In this framework we clearly identify the Kekul\'e and Dewar contributions to the chemical bond of the benzene molecule, and we establish the corresponding resonating valence bond energy of these well known structures ($\simeq 0.01$eV/atom). We apply this method to unveil the nature of the chemical bond in undoped graphene and show that this picture remains only within a small "resonance length" of few atomic units.
Beyond linear response spectroscopy of ultracold fermi gases.
2005
We study RF-spectroscopy of ultracold Fermi gas by going beyond the linear response in the field-matter interaction. Higher order perturbation theory allows virtual processes and energy conservation beyond the single particle level. We formulate an effective higher order theory which agrees quantitatively with experiments on the pairing gap, and is consistent with the absence of the mean-field shift in the spin-flip experiment.
Exact solution of the 1D Hubbard model with NN and NNN interactions in the narrow-band limit
2013
We present the exact solution, obtained by means of the Transfer Matrix (TM) method, of the 1D Hubbard model with nearest-neighbor (NN) and next-nearest-neighbor (NNN) Coulomb interactions in the atomic limit (t=0). The competition among the interactions ($U$, $V_1$, and $V_2$) generates a plethora of T=0 phases in the whole range of fillings. $U$, $V_1$, and $V_2$ are the intensities of the local, NN and NNN interactions, respectively. We report the T=0 phase diagram, in which the phases are classified according to the behavior of the principal correlation functions, and reconstruct a representative electronic configuration for each phase. In order to do that, we make an analytic limit $T\…
Exact solution of the 1D Hubbard model in the atomic limit with inter-site magnetic coupling
2012
In this paper we present for the first time the exact solution in the narrow-band limit of the 1D extended Hubbard model with nearest-neighbour spin-spin interactions described by an exchange constant J. An external magnetic field h is also taken into account. This result has been obtained in the framework of the Green's functions formalism, using the Composite Operator Method. By means of this theoretical background, we have studied some relevant features such as double occupancy, magnetization, spin-spin and charge-charge correlation functions and derived a phase diagram for both ferro (J>0) and anti-ferro (J<0) coupling in the limit of zero temperature. We also report a study on de…
Quantum order by disorder in the Kitaev model on a triangular lattice
2015
We identify and discuss the ground state of a quantum magnet on a triangular lattice with bond-dependent Ising-type spin couplings, that is, a triangular analog of the Kitaev honeycomb model. The classical ground-state manifold of the model is spanned by decoupled Ising-type chains, and its accidental degeneracy is due to the frustrated nature of the anisotropic spin couplings. We show how this subextensive degeneracy is lifted by a quantum order-by-disorder mechanism and study the quantum selection of the ground state by treating short-wavelength fluctuations within the linked cluster expansion and by using the complementary spin-wave theory. We find that quantum fluctuations couple next-n…