Publication

Electrons leave the flatland: out-of-plane charge dynamics in layered materials

Publications associées (177)

Electronic structure and lattice dynamics of 1T-VSe2:Origin of the three-dimensional charge density wave

To characterize in detail the charge density wave (CDW) transition of 1T-VSe2, its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and ine ...

Amer Physical Soc2024

Murunskite - a new class of functional material

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The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

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Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

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Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

EPFL2023

Phonon Self-Energy Corrections: To Screen, or Not to Screen

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First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouinzone samplings that might not always be sufficient to capture the subtleties of Kohn anomalies. These shortcomings can be addressed through corrections ...

College Pk2023

Phase transition of layer-stacked borophene under pressure

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The 8-Pmmn borophene, a boron analog of graphene, hosts tilted and anisotropic massless Dirac fermion quasiparticles owing to the presence of a distorted graphenelike sublattice. First-principles calculations show that stacked 8-Pmmn borophene is transform ...

AMER PHYSICAL SOC2022

Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction

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We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...

AMER CHEMICAL SOC2022

Resonant Inelastic X-Ray Scattering Study of Electron-Exciton Coupling in High-T-c Cuprates

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Explaining the mechanism of superconductivity in the high-T-c cuprates requires an understanding of what causes electrons to form Cooper pairs. Pairing can be mediated by phonons, the screened Coulomb force, spin or charge fluctuations, excitons, or by a c ...

AMER PHYSICAL SOC2022

Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals

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

Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system with respect to the ...

AMER PHYSICAL SOC2022

Metal-wire-embedded alumina insulating material using micro- and nanoscale 3D printing for surface flashover mitigation in a vacuum

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A micro- and nanoscale 3D printing technique is applied to fabricate a functional insulating material that mitigates surface discharge in a vacuum based on microscopic electron multipactor suppression. The proposed alumina ceramic insulator design consists ...

2022

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Andrea Floris

Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e- ...

AMER PHYSICAL SOC2021

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