Publication
Evidence for a Peierls phase-transition in a three-dimensional multiple charge-density waves solid
Related publications (40)
Machine-learning the electronic density of states: electronic properties without quantum mechanics
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 ...
EPFL2023Three-dimensional Fermi surfaces from charge order in layered CsV3Sb5
Philip Johannes Walter Moll, Matthias Carsten Putzke, Yi-Chiang Sun, Chunyu Guo, Xiangwei Huang
The cascade of electronic phases in CsV3Sb5 raises the prospect to disentangle their mutual interactions in a clean, strongly interacting kagome lattice. When the kagome planes are stacked into a crystal, its electronic dimensionality encodes how much of t ...
AMER PHYSICAL SOC2022Ab 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 SOC2021Electrons leave the flatland: out-of-plane charge dynamics in layered materials
The goal of this thesis is to explore the "neglected" third dimension of layered materials, by studying the interlayer charge dynamics through dc conductivity, optical spectroscopy and ab-initio calculations. This project was designed to respond to the gro ...
EPFL2020Learning the electronic density of states in condensed matter
Michele Ceriotti, Andrea Anelli, 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 ...
AMER PHYSICAL SOC2020Patterns and driving forces of dimensionality-dependent charge density waves in 2H-type transition metal dichalcogenides
Charge density wave (CDW) is a startling quantum phenomenon, distorting a metallic lattice into an insulating state with a periodically modulated charge distribution. Astonishingly, such modulations appear in various patterns even within the same family of ...
2020Crystalline and correlated phases in two-dimensional transition metal dichalcogenides
This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX (where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...
EPFL2019Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks
Berend Smit, Daniele Ongari, Christoph Leopold Talirz, Aliaksandr Yakutovich
We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal's postcombustion flue gases. This workflow is applied to a database of 324 covalent-organic frameworks (CO ...
2019DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure
Berend Smit, Benjamin André René Meyer, Senja Dominique Barthel, Laurent Alexis Clément Vannay, Amber Kashan Mace
The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored ...
AMER CHEMICAL SOC2019Transferable Machine-Learning Model of the Electron Density
Michele Ceriotti, Alberto Fabrizio, David Mark Wilkins, Benjamin André René Meyer, Andrea Grisafi
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework t ...
2019