Concept

Modèle de Hubbard

Publications associées (230)

Unconventional Fermi Surface Instabilities in the Kagome Hubbard Model

We investigate the competing Fermi surface instabilities in the kagome tight-binding model. Specifically, we consider on-site and short-range Hubbard interactions in the vicinity of van Hove filling of the dispersive kagome bands where the fermiology promo ...

Amer Physical Soc2013

Accurate bond dissociation energy of water determined by triple-resonance vibrational spectroscopy and ab initio calculations

Thomas Rizzo, Pavlo Maksyutenko, Oleg Aseev

Triple-resonance vibrational spectroscopy is used to determine the lowest dissociation energy, D0, for the water isotopologue HD16O as 41 239.7 ± 0.2 cm−1 and to improve D0 for H216O to 41 145.92 ± 0.12 cm−1. Ab initio calculations including systematic bas ...

Elsevier2013

Field-Induced Gap in the Spin-1/2 Heisenberg Chain Compound Cu-Pyrimidine Dinitrate: ESR Studies in Magnetic Fields up to 63 T

Frédéric Mila, Salvatore Manmana

Results of electron spin resonance studies of copper pyrimidine dinitrate (Cu-PM, [PM-Cu(NO3)(2)(H2O)(2)] (n) , PM = pyrimidine), a spin-1/2 antiferromagnetic chain material with alternating g-tensor and Dzyaloshinskii-Moriya interactions, in pulsed magnet ...

2013

Fractional spinon excitations in the quantum Heisenberg antiferromagnetic chain

Henrik Moodysson Rønnow, Martin Mourigal, Jean-Sebastien Caux, Mechthild Enderle

One of the simplest quantum many-body systems is the spin-1/2 Heisenberg antiferromagnetic chain, a linear array of interacting magnetic moments. Its exact ground state is a macroscopic singlet entangling all spins in the chain. Its elementary excitations, ...

Nature Publishing Group2013

On field effect studies and superconductor-insulator transition in high-Tc cuprates

Davor Pavuna, Guy Joseph Günter Dubuis, Ivan Bozovic

We summarize previous field effect studies in high-T (c) cuprates and then discuss our method to smoothly tune the carrier concentration of a cuprate film over a wide range using an applied electric field. We synthesized epitaxial one-unit-cell thick films ...

Springer Berlin Heidelberg2013

Unified one-band Hubbard model for magnetic and electronic spectra of the parent compounds of cuprate superconductors

Henrik Moodysson Rønnow, Marco Grioni, Thorsten Schmitt, Helmuth Berger, Marco Guarise, Bastien Dalla Piazza, Martin Mourigal

Using low-energy projection of the one-band t-t′-t′′ Hubbard model we derive an effective spin Hamiltonian and its spin-wave expansion to order 1/S. We fit the spin-wave dispersion of several parent compounds to the high-temperature superconducting cuprate ...

American Physical Society2012

Linear-scaling DFT+U with full local orbital optimization

We present an approach to the DFT+U method (density functional theory + Hubbard model) within which the computational effort for calculation of ground-state energies and forces scales linearly with system size. We employ a formulation of the Hubbard model ...

2012

Finite-size supercell correction schemes for charged defect calculations

Alfredo Pasquarello, Hannu-Pekka Komsa

Various schemes for correcting the finite-size supercell errors in the case of charged defect calculations are analyzed and their performance for a series of defect systems is compared. We focus on the schemes proposed by Makov and Payne (MP), Freysoldt, N ...

2012

Effective spin couplings in the Mott insulator of the honeycomb lattice Hubbard model

Motivated by the recent discovery of a spin-liquid phase for the Hubbard model on the honeycomb lattice at half-filling (Meng et al 2010 Nature 88 487), we apply both perturbative and non-perturbative techniques to derive effective spin Hamiltonians descri ...

Iop Publishing Ltd2012

Generalized Wannier functions: A comparison of molecular electric dipole polarizabilities

Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization. Nonorthogonal generaliz ...

2012

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