Publications related to High resolution EELS using monochromator and high performance spectrometer: Comparison of V2O5 ELNES with NEXAFS and band structure calculations

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

EPFL2023

Spinor GW /Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Oleg Yazyev, Manish Jain

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density- ...

AMER PHYSICAL SOC2022

The Advantage of Nanowire Configuration in Band Structure Determination

Anna Fontcuberta i Morral, Elias Zsolt Stutz, Simon Robert Escobar Steinvall, Mirjana Dimitrievska

Earth-abundant and environmentally friendly semiconductors offer a promising path toward low-cost mass production of solar cells. A critical aspect in exploring new semiconducting materials and demonstrating their enhanced functionality consists in disenta ...

2021

Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations

Alfredo Pasquarello, Igor Reshetnyak, Thomas Bischoff

The fundamental band gaps of liquid water and hexagonal ice are calculated through advanced electronicstructure methods. We compare specifically the performance of state-of-the-art GW calculations with nonempirical hybrid functionals. For the latter, we fi ...

AMER PHYSICAL SOC2021

Electronic-structure calculations based on hybrid functionals have emerged as a standard technique used in physics, chemistry, and material science. Despite this success, hybrid functionals have the drawback of containing undetermined parameters. To overc ...

EPFL2021

The Atomic-Level Structure of Cementitious Calcium Aluminate Silicate Hydrate Determined by NMR

David Lyndon Emsley, Pinelopi Moutzouri

We review our recent paper which resolves the long-standing dilemma of the location and nature of the six-fold coordinated aluminum in calcium aluminate silicate hydrate (C-A-S-H) samples. First principles calculations predict that at high Ca:Si and H2O ra ...

SWISS CHEMICAL SOC2021

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

Insight into the electronic structure of semiconducting epsilon-GaSe and epsilon-InSe

Marco Grioni, Helmuth Berger, Alberto Crepaldi, Daniela Pacilè

Metal monochalcogenides (MX) have recently been rediscovered as two-dimensional materials with electronic properties highly dependent on the number of layers. Although some intriguing properties appear in the few-layer regime, the carrier mobility of MX co ...

AMER PHYSICAL SOC2020

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

Advanced Computational Methods for NMR Crystallography

Albert Hofstetter

Knowledge of the atomic-level structure is key to understanding and predicting properties of materials. X-ray diffraction (XRD) is the methods of choice for structures containing well-defined long-range order. However, many materials contain various degree ...

EPFL2019

High resolution EELS using monochromator and high performance spectrometer: Comparison of V2O5 ELNES with NEXAFS and band structure calculations

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NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Spinor GW /Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

The Advantage of Nanowire Configuration in Band Structure Determination

Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations

The Atomic-Level Structure of Cementitious Calcium Aluminate Silicate Hydrate Determined by NMR

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

Insight into the electronic structure of semiconducting epsilon-GaSe and epsilon-InSe

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Advanced Computational Methods for NMR Crystallography

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

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Spinor GW /Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Insight into the electronic structure of semiconducting epsilon-GaSe and epsilon-InSe

The Advantage of Nanowire Configuration in Band Structure Determination

Advanced Computational Methods for NMR Crystallography

Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations

The Atomic-Level Structure of Cementitious Calcium Aluminate Silicate Hydrate Determined by NMR

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides