Concept

Hubbard model

Related publications (230)

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, densi ...

2021

Artificial out-of-plane Ising antiferromagnet on the kagome lattice with very small farther-neighbor couplings

Frédéric Mila, Jeanne Colbois, Xueqiao Wang

Despite their simple formulation, short-range classical antiferromagnetic Ising models on frustrated lattices give rise to exotic phases of matter, in particular, due to their macroscopic ground-state degeneracy. Recent experiments on artificial spin syste ...

AMER PHYSICAL SOC2021

Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Francesco Aquilante, Luca Binci

We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals and arising from the use of orthogonalized atomic orbitals as projectors for the Hubbard manifold. The de ...

AMER PHYSICAL SOC2020

Low-energy excitations in type-II Weyl semimetal T-d-MoTe2 evidenced through optical conductivity

Ana Akrap

Molybdenum ditelluride, MoTe2, is a versatile material where the topological phase can be readily tuned by manipulating the associated structural phase transition. The fine details of the band structure of MoTe2, key to understanding its topological proper ...

AMER PHYSICAL SOC2020

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

Majed Chergui, Marco Grioni, Arnaud Magrez, Helmuth Berger, Philippe Bugnon, Alberto Crepaldi, Luca Moreschini, Simon Karl Moser, Gianmarco Gatti, Serhii Polishchuk

In nodal-line semimetals, linearly dispersing states form Dirac loops in the reciprocal space with a high degree of electron-hole symmetry and a reduced density of states near the Fermi level. The result is reduced electronic screening and enhanced correla ...

2020

Role of a higher-dimensional interaction in stabilizing charge density waves in quasi-one-dimensional NbSe3 revealed by angle-resolved photoemission spectroscopy

Helmuth Berger, Christophe Berthod

We revisit charge density wave (CDW) behavior in the archetypal quasi-one-dimensional (quasi-1D) material NbSe3 by high-resolution angle-resolved photoemission spectroscopy measurements utilizing a microfocused laser with a photon energy of 6.3 eV. We pres ...

2020

Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations

Nicola Marzari, Iurii Timrov, Artur Braun, Matteo Cococcioni, Xinyu Zhang, Daniele Passerone, Piyush Agrawal

We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO3 and homovalent Ni-substituted LaFeO3 (LaFe0.75Ni0.25O3), using first-principles simulations based on density-functional theory with extended Hubbard functionals a ...

AMER PHYSICAL SOC2020

Probing intraband excitations in ZrTe5: A high-pressure infrared and transport study

Mathieu François Padlewski, Helmuth Berger, Philip Johannes Walter Moll, Ana Akrap

Zirconium pentatetelluride, ZrTe5, shows remarkable sensitivity to hydrostatic pressure. In this work we address the high-pressure transport and optical properties of this compound, on samples grown by flux and chemical vapor transport. The high-pressure r ...

2020

Time-reversal symmetry breaking Abelian chiral spin liquid in Mott phases of three-component fermions on the triangular lattice

Frédéric Mila, Karlo Penc, Pierre Marcel Nataf, Miklos Lajko, Carolin Boos

We provide numerical evidence in favor of spontaneous chiral symmetry breaking and the concomitant appearance of an Abelian chiral spin liquid for three-component fermions on the triangular lattice described by an SU(3) symmetric Hubbard model with hopping ...

AMER PHYSICAL SOC2020

Electron-phonon-driven three-dimensional metallicity in an insulating cuprate

Fabrizio Carbone, Edoardo Baldini, Cédric Weber

The role of the crystal lattice for the electronic properties of cuprates and other high-temperature superconductors remains controversial despite decades of theoretical and experimental efforts. While the paradigm of strong electronic correlations suggest ...

NATL ACAD SCIENCES2020

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