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Publications associées (43)

Hybridization driving distortions and multiferroicity in rare-earth nickelates

Nicola Marzari, Iurii Timrov, Michele Kotiuga, Luca Binci

For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, RNiO3, stand out for their rich phase diagram stemming from complex couplings ...

College Pk2023

Complementary screening for quantum spin Hall insulators in two-dimensional exfoliable materials

Nicola Marzari, Davide Campi, Antimo Marrazzo, Davide Grassano

Quantum spin Hall insulators are a class of topological materials that has been extensively studied during the past decade. One of their distinctive features is the presence of a finite band gap in the bulk and gapless, topologically protected edge states ...

College Pk2023

Wigner Formulation of Thermal Transport in Solids

Nicola Marzari, Michele Simoncelli

Two different heat-transport mechanisms are discussed in solids. In crystals, heat carriers propagate and scatter particlelike as described by Peierls's formulation of the Boltzmann transport equation for phonon wave packets. In glasses, instead, carriers ...

AMER PHYSICAL SOC2022

Koopmans Spectral Functionals in Periodic Boundary Conditions

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Riccardo De Gennaro

Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically ...

AMER CHEMICAL SOC2022

Interaction of Confined Polaritons in Microcavity Structures

Morteza Navadeh Toupchi

A polariton is a quasiparticle formed from the coupling of a confined photon in a cavity to electronic excitation, like exciton in a semiconductor. This dissertation reports on series of experiments in confined polariton interaction by design, fabrication, ...

EPFL2021

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Iurii Timrov

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

Generalization of the Haldane conjecture to SU(n) chains

Frédéric Mila, Miklos Lajko

Recently, SU(3) chains in the symmetric and self-conjugate representations have been studied using field theory techniques. For certain representations, namely rank-psymmetric ones with pnot a multiple of 3, it was argued that the ground state exhibits gap ...

ELSEVIER2020

Nonlinear Second-Order Topological Insulators

Romain Christophe Rémy Fleury, Farzad Zangeneh Nejad

We demonstrate, both theoretically and experimentally, the concept of nonlinear second-order topological insulators, a class of bulk insulators with quantized Wannier centers and a bulk polarization directly controlled by the level of nonlinearity. We show ...

2019

Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

Alfredo Pasquarello, Wei Chen, Julia Anna Wiktor, Thomas Bischoff

Nonempirical hybrid functionals are investigated for band-gap predictions of inorganic metal-halide perovskites belonging to the class CsBX3, with B = Ge, Sn, Pb and X = Cl, Br, I. We consider both global and range-separated hybrid functionals and determin ...

2019

Travelling heteroclinic waves in a Frenkel-Kontorova chain with anharmonic on-site potential

Boris Buffoni

The Frenkel-Kontorova model for dislocation dynamics from 1938 is given by a chain of atoms, where neighbouring atoms interact through a linear spring and are exposed to a smooth periodic on-site potential. A dislocation moving with constant speed correspo ...

ELSEVIER SCIENCE BV2019

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