Publications related to Structure and stability of the Si(331)-(12x1) surface reconstruction investigated with first-principles density functional theory

Related publications (34)

Narrow‐Linewidth Emission and Weak Exciton‐Phonon Coupling in 2D Layered Germanium Halide Perovskites

The photophysical properties of low‐dimensional metal‐halide semiconductors and their tunability make them promising candidates for light‐absorbing and emitting applications. Yet, the germanium‐based halide perovskites to date lack desirable light‐emitting ...

Wiley2025

Nonequilibrium Dynamics of Long-Range Interacting Fermions

Tabea Nelly Clara Bühler, Jean-Philippe Brantut, Victor Youri Helson, Timo Zwettler, Aurélien Hadrien Fabre, Gaia Stella Bolognini, Giulia Del Pace

A fundamental problem of out-of-equilibrium physics is the speed at which the order parameter grows upon crossing a phase transition. Here, we investigate the ordering dynamics in a Fermi gas undergoing a density-wave phase transition induced by quenching ...

American Physical Society2025

Origin of Ferroelectric Phase in Undoped HfO2 Films Deposited by Sputtering

Igor Stolichnov, Matteo Cavalieri

Thin film metal-insulator-metal capacitors with undoped HfO2 as the insulator are fabricated by sputtering from ceramic targets and subsequently annealed. The influence of film thickness and annealing temperature is characterized by electrical and structur ...

WILEY2019

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

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

A Method to Form Smooth Films of Liquid Metal Supported by Elastomeric Substrate

Stéphanie Lacour, Arthur Edouard Hirsch

Several methods are proposed to manipulate and pattern liquid metal films into elastic conductors but all lack precise control over the film thickness and roughness, thereby limiting its uniformity, stability, and reproducibility. Here, an approach relying ...

2018

Advanced characterization methods for self-assembled organization on nanoparticles

Zhi Luo

The complex organizations of amino acid residues on protein surfaces give rise to a wide space of functions for proteins. Great efforts are devoted in biology to understand such structure-property relationships. Many advanced characterization techniques ha ...

EPFL2018

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

Core-Shell Structure of Organic Crystalline Nanoparticles Determined by Relayed Dynamic Nuclear Polarization NMR

David Lyndon Emsley, Jasmine Viger-Gravel, Arthur César Pinon

The structure of crystalline nanoparticles (CNPs) is determined using dynamic nuclear polarization (DNP) enhanced NMR spectroscopy experiments. The CNPs are composed of a crystalline core containing an active pharmaceutical ingredient (compound P), coated ...

AMER CHEMICAL SOC2018

Electronic Structure of InAs and InSb Surfaces: Density Functional Theory and Angle-Resolved Photoemission Spectroscopy

Gabriel Aeppli

The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces is studied ...

WILEY2022

Atomic Scale Observation of Chemical and Electronic Properties of Metal-Oxide Surfaces

Christian Alexander Stephan Dette

To meet the future global energy demand - an estimated additional 10 terawatts (TWs) per year in 2050 - a diversification of energy sources and fuels is needed. Solar energy represents a prominent alternative energy source. An important material for these ...

EPFL2016

Surface Structure and Chemistry of Alkanethiols on Au(100)-(1 x 1) Substrates

Klaus Kern

The surface structure of self-assembled monolayers of hexanethiolate (HT) on the Au(100)-(1 x 1) surface has been studied by density functional theory (DFT) calculations and their results compared to scanning tunneling microscopy (STM) and X-ray photoelect ...

Amer Chemical Soc2016

Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors

Pierre Vogel, George Coukos, Florence Pojer, Somi Reddy Majjigapu, Aline Emma Christine Reynaud

The heme enzyme indoleamine 2,3-dioxygenase 1 (IDO1) plays an essential role in immunity, neuronal function, and aging through catalysis of the rate-limiting step in the kynurenine pathway of tryptophan metabolism. Many IDO1 inhibitors with different chemo ...

AMER CHEMICAL SOC2021

Methoxycyclization of 1,5-Enynes by Coinage Metal Catalysts: Is Gold Always Superior?

Anne-Clémence Corminboeuf, Matthew Wodrich

Au(I) catalysts promote the intramolecular cycloisomerization of 1,n-enynes, as well as facilitate reactions with alcohols, characteristics that have led to their wide-spread in the synthesis of complex natural products. Literature reports of Cu and Ag spe ...

WILEY-V C H VERLAG GMBH2021

Synthesis, structural determination, theoretical studies and catalytic activity of Mn(II) complex of N-isonicotinyl phosphoric triamide ligand

Farzaneh Fadaei Tirani, Kurt Schenk

synthesized and characterized by H-1, C-13, P-31 NMR and IR spectroscopies. The reaction of MnCl2 center dot 4H(2)O with L led to the formation of a new 3D system {MnL2Cl2}(n)center dot 34CH(3)OH (C-1). X-ray crystallographic data revealed that the ligand ...

Elsevier Science Sa2015

Mapping Orbital-Resolved Magnetism in Single Lanthanide Atoms

Harald Brune, Stefano Rusponi, Marina Pivetta, Fabio Donati, Aparajita Singha

Single lanthanide atoms and molecules are promising candidates for atomic data storage and quantum logic due to the long lifetime of their magnetic quantum states. Accessing and controlling these states through electrical transport requires precise knowled ...

AMER CHEMICAL SOC2021

Unidirectional Kondo scattering in layered NbS2

László Forró, Helmuth Berger, Oleg Yazyev, Christoph Koch, Quansheng Wu, Philip Johannes Walter Moll, Matthias Carsten Putzke, Edoardo Martino, Shengnan Zhang, Konstantin Semeniuk

Crystalline defects can modify quantum interactions in solids, causing unintuitive, even favourable, properties such as quantum Hall effect or superconducting vortex pinning. Here we present another example of this notion-an unexpected unidirectional Kondo ...

NATURE PORTFOLIO2021

Characterizing and Understanding Divalent Adsorbates on Carbon Nanotubes with Ab Initio and Classical Approaches: Size, Chirality, and Coverage Effects

Wanda Andreoni, Fabio Pietrucci, Alessandro Curioni

The study of oxygen chemisorption on single-walled carbon nanotubes generally relies on simple atomistic models and hence hampers the possibility to understand whether nanotube size or adduct concentration have a role in determining the surface adsorbate i ...

Amer Chemical Soc2014

HCV E2 core structures and mAbs: something is still missing

Matteo Dal Peraro

The lack of structural information on hepatitis C virus (HCV) surface proteins has so far hampered the development of effective vaccines. Recently, two crystallographic structures have described the core portion (E2c) of E2 surface glycoprotein, the primar ...

Elsevier Sci Ltd2014

An Experimental Setup for Heterogeneous Catalysis on Atomically Defined Metal Nanostructures

Jean-Guillaume De Groot

The main objective of this PhD thesis is to link the atomic scale structure to the catalytic properties of self-assembled nanostructures. The growth and characterization of these nanostructures was carried out in an ultra-high vacuum (UHV) chamber initiall ...

EPFL2021