Publications associées à Effect of adsorbed H atoms on magnetism in monoatomic Fe wires at Ir(100)

Real space and reciprocal space investigations of the spin dynamics in skyrmion-hosting materials

Magnetic skyrmions are whirl-like spin configurations with particle-like properties protected by non-trivial topology. Due to their unique spin structures and dynamical properties, they have attracted tremendous interests over the past decade, from fundame ...

EPFL2022

cell2mol: encoding chemistry to interpret crystallographic data

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Sergio Vela Llausi, Yuri Cho

The creation and maintenance of crystallographic data repositories is one of the greatest data-related achievements in chemistry. Platforms such as the Cambridge Structural Database host what is likely the most diverse collection of synthesizable molecules ...

NATURE PORTFOLIO2022

Microscopic picture of paraelectric perovskites from structural prototypes

Nicola Marzari, Giovanni Pizzi, Michele Kotiuga, Boris Kozinsky

We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...

AMER PHYSICAL SOC2022

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

Gabriel Aeppli, Vladimir N. Strocov

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

Polarons free from many-body self-interaction in density functional theory

Alfredo Pasquarello, Stefano Falletta

We develop a unified theoretical framework encompassing one-body and many-body forms of self-interaction. We find an analytic expression for both the one-body and the many-body self-interaction energies, and quantitatively connect the two expressions throu ...

2022

Many-Body Self-Interaction and Polarons

Alfredo Pasquarello, Stefano Falletta

We address the many-body self-interaction in relation to polarons in density functional theory. Our study provides (i) a unified theoretical framework encompassing many-body and one-body forms of self-interaction and (ii) an efficient semilocal scheme for ...

2022

Multiple Surface Site Three-Dimensional Structure Determination of a Supported Molecular Catalyst

Pierrick Berruyer, Moreno Lelli, David Benjamin Roger Antoine Gajan, Zhuoran Wang

The structural characterization of supported molecular catalysts is challenging due to the low density of active sites and the presence of several organic/organometallic surface groups resulting from the often complex surface chemistry associated with supp ...

AMER CHEMICAL SOC2022

Roadmap on Machine learning in electronic structure

Michele Ceriotti, Jigyasa Nigam, Andrea Grisafi, Max David Veit

In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by ...

IOP Publishing Ltd2022

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

Ultrafast Resonant Interatomic Coulombic Decay Induced by Quantum Fluid Dynamics

Marcel Drabbels, Andrew Daniel Bonnar Clark, Verónica Oliver Álvarez de Lara, Daniela Rupp

Interatomic processes play a crucial role in weakly bound complexes exposed to ionizing radiation; therefore, gaining a thorough understanding of their efficiency is of fundamental importance. Here, we directly measure the timescale of interatomic Coulombi ...

American Physical Society2021