Publications related to Orbital textures and charge density waves in transition metal dichalcogenides

Catalyzing Bond-Dissociation in Graphene via Alkali-Iodide Molecules

Klaus Kern, Stephan Rauschenbach, Sabine Abb, Sven Alexander Szilagyi, Hannah Julia Ochner

Atomic design of a 2D-material such as graphene can be substantially influenced by etching, deliberately induced in a transmission electron microscope. It is achieved primarily by overcoming the threshold energy for defect formation by controlling the kine ...

WILEY-V C H VERLAG GMBH2021

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

Edoardo Martino

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 ...

EPFL2020

Controlling free electrons with optical whispering-gallery modes

Tobias Kippenberg

Free-electron beams are versatile probes of microscopic structure and composition(1,2), and have revolutionized atomic-scale imaging in several fields, from solid-state physics to structural biology(3). Over the past decade, the manipulation and interactio ...

NATURE PUBLISHING GROUP2020

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Samuel Poncé, Feliciano Giustino

One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients such as electro ...

IOP PUBLISHING LTD2020

Quantum interference effects of out-of-plane confinement on two-dimensional electron systems in oxides

Emmanouil Frantzeskakis, Ji Dai

It was recently discovered that a conductive, metallic state is formed on the surface of some insulating oxides. First observed on SrTiO3 (001), it was then found in other compounds as diverse as anatase TiO2, KTaO3, BaTiO3, ZnO, and also on different surf ...

2020

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

Nicola Marzari, Nicola Colonna, Ngoc Linh Nguyen, Andrea Ferretti

Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a function of the fractional addition/removal of an electron to/from any orbital. We a ...

AMER CHEMICAL SOC2019

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Diego José Pasquier

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

_2

(where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...

EPFL2019

Imaging electron-density fluctuations by multidimensional X-ray photon-coincidence diffraction

The ultrafast spontaneous electron-density fluctuation dynamics in molecules is studied theoretically by off-resonant multiple X-ray diffraction events. The time- and wavevector-resolved photon-coincidence signals give an image of electron-density fluctuat ...

NATL ACAD SCIENCES2019

Stacking-driven gap formation in layered 1T-TaS2

Helmuth Berger

The layered transition metal dichalcogenides which show an inherent tendency towards charge density wave order are traditionally considered to realize rather two-dimensional electronic systems. However, recent theoretical and experimental results suggest t ...

2018

Mobility of two-dimensional materials from first principles in an accurate and automated framework

Nicola Marzari, Marco Gibertini, Davide Campi, Thibault Daniel Pierre Sohier

We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary conditions in the thi ...

AMER PHYSICAL SOC2018

Orbital textures and charge density waves in transition metal dichalcogenides

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Catalyzing Bond-Dissociation in Graphene via Alkali-Iodide Molecules

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

Controlling free electrons with optical whispering-gallery modes

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Quantum interference effects of out-of-plane confinement on two-dimensional electron systems in oxides

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Imaging electron-density fluctuations by multidimensional X-ray photon-coincidence diffraction

Stacking-driven gap formation in layered 1T-TaS2

Mobility of two-dimensional materials from first principles in an accurate and automated framework

Catalyzing Bond-Dissociation in Graphene via Alkali-Iodide Molecules

Controlling free electrons with optical whispering-gallery modes

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Imaging electron-density fluctuations by multidimensional X-ray photon-coincidence diffraction

Stacking-driven gap formation in layered 1T-TaS2

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

Quantum interference effects of out-of-plane confinement on two-dimensional electron systems in oxides

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Mobility of two-dimensional materials from first principles in an accurate and automated framework

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set