Publications related to Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt2HgSe3

Related publications (41)

Duality and degeneracy lifting in two-dimensional electron liquids on SrTiO3(001)

Two-dimensional electron liquids (2DELs) have increasing technological relevance for ultrafast electronics and spintronics, yet significant gaps in their fundamental understanding are exemplified on the prototypical SrTiO3. We correlate the exact SrTiO3(00 ...

Springer Science and Business Media LLC2025

Structure and dynamics of deeply supercooled water

Constantin Richard Krüger

Water is the solvent that enables life, essential to every biological process and shaping our environment. Yet, it is the most anomalous liquid known to humankind. Many of these anomalous properties originate from the deeply supercooled regime. Unfortunate ...

EPFL2025

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

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

Lorenzo Monacelli, Ji Dai

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

High-throughput screening of Weyl semimetals

Nicola Marzari, Davide Campi, Davide Grassano

Topological Weyl semimetals represent a novel class of nontrivial materials, where band crossings with linear dispersions take place at generic momenta across reciprocal space. These crossings give rise to low -energy properties akin to those of Weyl fermi ...

Amer Physical Soc2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

Dataset to accompany publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films"

Giulia Tagliabue, Alan Richard Bowman, Fateme Kiani Shahvandi, Theodoros Tsoulos

This dataset accompanies the publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films" published in Light: Science & Applications (https://doi.org/10.1038/s41377-024-01408-2). The data can be used to reproduce plots 1-4 ...

Zenodo2024

Electronic transport in graphene with out-of-plane disorder

Oleg Yazyev, Yifei Guan

Real-world samples of graphene often exhibit various types of out-of-plane disorder-ripples, wrinkles and folds-introduced at the stage of growth and transfer processes. These complex out-of-plane defects resulting from the interplay between self-adhesion ...

Nature Portfolio2024

Realization of Organocerium-Based Fullerene Molecular Materials Showing Mott Insulator-Type Behavior

Pragati Pandey

Electron-rich organocerium complexes (C5Me4H)(3)Ce and [(C5Me5)(2)Ce(ortho-oxa)], with redox potentials E-1/2 = -0.82 V and E-1/2 = -0.86 V versus Fc/Fc(+), respectively, were reacted with fullerene (C-60) in different stoichiometries to obtain molecular m ...

Amer Chemical Soc2024

One-Dimensional "Ghost Imaging" in Electron Microscopy of Inelastically Scattered Electrons

Fabrizio Carbone, Ivan Madan, Giovanni Maria Vanacore, Simone Gargiulo

Entanglement and correlation are at the basis of quantummechanicsand have been used in optics to create a framework for "ghostimaging". We propose that a similar scheme can be used in anelectron microscope to exploit the correlation of electrons with theco ...

2023

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

Electron-Photon Quantum State Heralding Using Photonic Integrated Circuits

Tobias Kippenberg, Guanhao Huang

Recently, integrated photonic circuits have brought new capabilities to electron microscopy and been used to demonstrate efficient electron phase modulation and electron-photon correlations. Here, we quanti-tatively analyze the feasibility of high-fidelity ...

AMER PHYSICAL SOC2023

Confinement-Controlled Water Engenders Unusually High Electrochemical Capacitance

Aleksandra Radenovic, Andrei Kiselev, Vasily Artemov

The electrodynamicsof nanoconfined water have been shownto changedramatically compared to bulk water, opening room for safe electrochemicalsystems. We demonstrate a nanofluidic "water-only" batterythat exploits anomalously high electrolytic properties of p ...

AMER CHEMICAL SOC2023

Dynamics of Motility-Induced Clusters: Coarsening beyond Ostwald Ripening

Pasquale Digregorio

We study the dynamics of clusters of active Brownian disks generated by motility-induced phase separation, by applying an algorithm that we devised to track cluster trajectories. We identify an aggregation mechanism that goes beyond Ostwald ripening but al ...

2023

CosmoLattice: A modern code for lattice simulations of scalar and gauge field dynamics in an expanding universe

Daniel Garcia Figueroa, Adrien Florio, Wessel Valkenburg

This paper describes CosmoGattice, a modern package for lattice simulations of the dynamics of interacting scalar and gauge fields in an expanding universe. CosmoGattice incorporates a series of features that makes it very versatile and powerful: i) it is ...

ELSEVIER2023

A study of the K^(+) → π^(0)e^(+)νγ decay

Alessandro Mapelli, Alina Kleimenova, Radoslav Marchevski

A sample of 1.3 x 10^(5) K^(+) → π^(0)e^(+)νγ candidates with less than 1% background was collected by the NA62 experiment at the CERN SPS in 2017-2018. Branching fraction measurements are obtained at percent relative precision in three restricted kinemati ...

Springer Nature2023

The convexity condition of density-functional theory

Edward Baxter Linscott

It has long been postulated that within density-functional theory (DFT), the total energy of a finite electronic system is convex with respect to electron count so that 2E(v)[N-0]

Aip Publishing2023

Spectral properties of extended systems from Koopmans-compliant functionals

Riccardo De Gennaro

Electronic-structure simulations have been impacting the study of materials properties thanks to the simplicity of density-functional theory, a method that gives access to the ground state of the system. Although very important, ground-state properties rep ...

EPFL2022

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023