Publication

Alignment of hydrogen-related defect levels at the Si-SiO2 interface

Publications associées (31)

Deep defects in InGaN LEDs: modeling the impact on the electrical characteristics

Jean-François Carlin, Nicolas Grandjean, Camille Haller

Deep defects have a fundamental role in determining the electro-optical characteristics and in the efficiency of InGaN light-emitting diodes (LEDs). However, modeling their effect on the electrical characteristics of the LED is not straightforward. ...

SPIE-INT SOC OPTICAL ENGINEERING2022

Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Henrik Moodysson Rønnow, Thorbjørn Skovhus

We present first-principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a proper descripti ...

AMER PHYSICAL SOC2022

Magnetic Properties of Surface Adsorbed Metal Adatoms and Dimers

Dante Philippe Sblendorio

This thesis investigates the magnetic properties of single atoms and dimers adsorbed on graphene and oxide decoupling layers supported by single crystal metal substrates, using scanning tunneling microscopy (STM) and spin-polarized scanning tunneling micro ...

EPFL2022

Koopmans Spectral Functionals in Periodic Boundary Conditions

Nicola Marzari, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott

Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically ...

AMER CHEMICAL SOC2022

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Iurii Timrov

Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, densit ...

2021

Nonempirical hybrid functionals for advanced electronic-structure calculations

Thomas Bischoff

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

Spectroscopic view of ultrafast charge carrier dynamics in single- and bilayer transition metal dichalcogenide semiconductors

Jens Christian Johannsen

The quasiparticle spectra of atomically thin semiconducting transition metal dichalcogenides (TMDCs) and their response to an ultrafast optical excitation critically depend on interactions with the underlying substrate. Here, we present a comparative time- ...

ELSEVIER2021

Photoluminescence emission induced by localized states in halide-passivated colloidal two-dimensional WS2 nanoflakes

Michele Saba, Raffaella Buonsanti, Anna Loiudice, Jan Vávra

Engineering physicochemical properties of two-dimensional transition metal dichalcogenide (2D-TMD) materials by surface manipulation is essential to enabling their practical and large-scale application. This is especially challenging for colloidal 2D-TMDs ...

Royal Society of Chemistry2021

In-line electronic and structural characterization of reactively sputtered Cu-Co-Mn black spinel oxides

Andreas Schueler, Anna Krammer, Maxime Lagier

Cu-Co-Mn spinel oxide thin films are deposited by reactive magnetron sputtering. The x-ray diffraction (XRD) spectrum suggests a nanocrystalline spinel film when sputtered at approximate to 465 degrees C. In-line scanning tunneling microscopy confirms nano ...

A V S AMER INST PHYSICS2021

Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations

Xinyu Zhang, Nicola Marzari, Piyush Agrawal, Matteo Cococcioni, Artur Braun, Iurii Timrov, Daniele Passerone

We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO3 and homovalent Ni-substituted LaFeO3 (LaFe0.75Ni0.25O3), using first-principles simulations based on density-functional theory with extended Hubbard functionals a ...

AMER PHYSICAL SOC2020

Learning 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 SOC2020