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Related publications (32)

Universal scaling of tunable Yu-Shiba-Rusinov states across the quantum phase transition

Klaus Kern, Haonan Huang

Quantum magnetic impurities give rise to a wealth of phenomena attracting tremendous research interest in recent years. On a normal metal, magnetic impurities generate the correlation-driven Kondo effect. On a superconductor, bound states emerge inside the ...

NATURE PORTFOLIO2023

Character of Electronic States in the Transport Gap of Molecules on Surfaces

Klaus Kern, Abhishek Grewal

We report on scanningtunneling microscopy (STM) topographs ofindividual metal phthalocyanines (MPc) on a thin salt (NaCl) filmadsorbed on a gold substrate, at tunneling energies within the molecule'selectronic transport gap. Theoretical models of increasin ...

AMER CHEMICAL SOC2023

Synthesis and Characterization of Functionalized Spacer Cations for the Incorporation in Layered Perovskites

Simon Nussbaum

Layered hybrid organic-inorganic perovskite (LHOIP) materials are an emerging class of semiconductors endorsed as a more stable alternative compared to the more widely investigated 3D hybrid organic-inorganic halide perovskites (HOIP). Consisting of altern ...

EPFL2023

Hubbard U through polaronic defect states

Alfredo Pasquarello, Stefano Falletta

Since the preliminary work of Anisimov and co-workers, the Hubbard corrected DFT+U functional has been used for predicting properties of correlated materials by applying on-site effective Coulomb interactions to specific orbitals. However, the determinatio ...

NATURE PORTFOLIO2022

Optoelectronics based on the spin-valley physics of 2D materials

Juan Francisco Gonzalez Marin

Two-dimensional (2D) materials are atomically thin crystals with exceptional mechanical, electrical and optical properties. Their unique characteristics originating from quantum confinement in the vertical dimension have attracted a strong interest for sci ...

EPFL2022

Many-Body Self-Interaction and Polarons

Alfredo Pasquarello, Stefano Falletta

We address the many-body self-interaction in relation to polarons in density functional theory. Our study provides (i) a unified theoretical framework encompassing many-body and one-body forms of self-interaction and (ii) an efficient semilocal scheme for ...

2022

Excitonic devices with van der Waals heterostructures: valleytronics meets twistronics

Andras Kis, Fedele Tagarelli, Ahmet Avsar, Alberto Ciarrocchi

2D semiconducting transition metal dichalcogenides comprise an emerging class of materials with distinct properties, including large exciton binding energies that reach hundreds of millielectronvolts and valley-contrasting physics. Thanks to the van der Wa ...

2022

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

Fabrizio Carbone, Thorsten Schmitt, Ivan Madan, Christophe Berthod, Francesco Barantani, Yi Tseng, Dirk Van der Marel

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 ...

American Physical Society2022

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

Alfredo Pasquarello, Julia Anna Wiktor, Sai Lyu

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

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

Nicola Marzari, Iurii Timrov, Matteo Cococcioni

We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive superce ...

ELSEVIER2022

Single molecule fluorescence and phosphorescence studies using a scanning tunneling microscope

Abhishek Grewal

This thesis investigates novel single-molecule luminescence phenomena at their inherent, sub-molecular length scale. The microscopic understanding of luminescence processes will be crucial for the continued improvement of organic optoelectronic and semicon ...

EPFL2022

Polarons free from many-body self-interaction in density functional theory

Alfredo Pasquarello, Stefano Falletta

We develop a unified theoretical framework encompassing one-body and many-body forms of self-interaction. We find an analytic expression for both the one-body and the many-body self-interaction energies, and quantitatively connect the two expressions throu ...

2022

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