Publications associées à <i>Ab initio</i> functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate

Publications associées (22)

High-quality epitaxial BaTiO3 films grown by high-vacuum chemical vapor deposition for integrated electro-optical devices

Patrik Willi Hoffmann, Wojciech Bozydar Szmyt

Synthesizing high-quality epitaxial BaTiO3 (BTO) by means of high-vacuum chemical vapor deposition (HV-CVD) requires a precise control over precursor fluxes impinging onto the heated substrate surface so that the incorporation rates of all elements corresp ...

2025

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Ru(II)-Arene Complexes of Curcumin and Bisdesmethoxycurcumin Metabolites

Paul Joseph Dyson, Farzaneh Fadaei Tirani, Mouna Hadiji

Curcuminoids and their complexes continue to attract attention in medicinal chemistry, but little attention has been given to their metabolic derivatives. Here, the first examples of (arene)Ru(II) complexes with curcuminoid metabolites, tetrahydrocurcumin ...

Amer Chemical Soc2024

Site-Dependent Oxidation States of Single Cobalt Atoms in a Porphyrin-Based Monolayer on Graphene

Francesco Armillotta

We investigate a layer of cobalt tetrapyridyl porphyrins (CoTPyPs) self-assembled on an almost freestanding graphene (GR) sheet supported by Ir(111) with complementary experimental techniques and density functional theory (DFT) ab initio simulations. Besid ...

Amer Chemical Soc2024

Interfacial engineering through lead binding using crown ethers in perovskite solar cells

Kevin Sivula, Jun Ho Yum, Jovana Milic, Jiyoun Seo, Yeonju Kim

In the domain of perovskite solar cells (PSCs), the imperative to reconcile impressive photovoltaic performance with lead-related issue and environmental stability has driven innovative solutions. This study pioneers an approach that not only rectifies lea ...

Elsevier2024

Polar orientation and extension in a novel crystallographic model for PbTiO3-based perovskites explaining the experimental ferroelectric thermal anomalies

Dragan Damjanovic

PbTiO3-based ferroelectric solid-solution ceramics have been widely used for electromechanical devices. However, it is still challenging to separate and control the contributions to the electromechanical functionalities, mainly as a function of temperature ...

2024

Large Orbital Moment of Two Coupled Spin-Half Co Ions in a Complex on Gold

Stefano Rusponi, Chao Li, Boris Sorokin

The magnetic propertiesof transition-metal ions aregenerallydescribed by the atomic spins of the ions and their exchange coupling.The orbital moment, usually largely quenched due the ligand field,is then seen as a perturbation. In such a scheme, S = 1/2 io ...

AMER CHEMICAL SOC2023

Domain Imaging and Switching Dynamics in BaTiO3-Based Photonic Integrated Devices

Jacqueline Geler Kremer

Keeping up with our constantly connected lifestyle of instant messages and video streaming has its repercussions. Data centers have been gobbling up resources becoming a significant share of the energy used worldwide. To keep up with demand and curb the en ...

EPFL2023

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Giovanni Pizzi, Antimo Marrazzo, Junfeng Qiao

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations ...

NATURE PORTFOLIO2023

Modeling and characterization of the nucleation and growth of carbon nanostructures in physical synthesis

Kevin Rossi

Carbon nanostructures formed through physical synthesis come in a variety of sizes and shapes. With the end goal of rationalizing synthetic pathways of carbon nanostructures as a function of tunable parameters in the synthesis, we investigate how the initi ...

ELSEVIER2023

A multiple time step algorithm for trajectory surface hopping simulations

Ursula Röthlisberger, François Louis Mouvet, Pablo Jonas Baudin

A multiple time step (MTS) algorithm for trajectory surface hopping molecular dynamics has been developed, implemented, and tested. The MTS scheme is an extension of the ab initio implementation for Born-Oppenheimer molecular dynamics presented in the work ...

AIP Publishing2022

Common workflows for computing material properties using different quantum engines

Berend Smit, Nicola Marzari, Giovanni Pizzi, Samuel Poncé, Martin Uhrin, Sebastiaan Philippe Huber, Marnik Bercx, Gian-Marco Rignanese, Aliaksandr Yakutovich, Austin Jacob Zadoks, Conrad Johnston, Kristjan Eimre, Christopher John Sewell

The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods is both a boon ...

2021

Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses

Iurii Timrov

In Peierls-distorted materials, photoexcitation leads to a strongly coupled transient response between structural and electronic degrees of freedom, always measured independently of each other. Here we use transient reflectivity in the extreme ultraviolet ...

AMER PHYSICAL SOC2021

Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method

Iurii Timrov

The implementation of ultrasoft pseudopotentials into time-dependent density-functional perturbation theory is detailed for both the Sternheimer approach and the Liouville-Lanczos (LL) method, and equations are presented in the scalar relativistic approxim ...

AMER PHYSICAL SOC2020

Computational Modeling of the Oxygen Evolution Reaction at Semiconductor-Water Interfaces: A Path Towards Breaking Linear Scaling Relationships

Patrick Gono

Photoelectrochemical water splitting is a promising source of clean, renewable fuel in the form of hydrogen. Despite extensive research endeavors, the widespread adoption of this technology is impeded due to suboptimal catalysts for the oxygen evolution re ...

EPFL2020

Chemical shifts in molecular solids by machine learning

David Lyndon Emsley, Michele Ceriotti, Félix Benedito Clément Musil, Albert Hofstetter, Sandip De, Federico Maria Paruzzo, Maxime Lagier

Due to their strong dependence on local atonic environments, NMR chemical shifts are among the most powerful tools for strucutre elucidation of powdered solids or amorphous materials. Unfortunately, using them for structure determination depends on the abi ...

Nature Research2018

Towards a frustrated Lewis pair-ionic liquid system

Paul Joseph Dyson, Rosario Scopelliti, Gabor Laurenczy, Zhaofu Fei, Felix Daniel Bobbink, Emilia Paunescu, Florian Gérald Abela

An ionic liquid encompassing a bulky tertiary amine was synthesized and used as a dual solvent-reactant for the formation of a frustrated Lewis pair with tris(pentafluorophenyl) borane, forming a pseudo-frustrated Lewis pair-ionic liquid system. The ionic ...

Elsevier2018

Internal electric fields and electrode effects in ferroelectric thin films for piezoelectric energy harvesting

Robin Nigon

The continuing decrease of power requirements of electronic circuits offers the potential to deploy wireless systems as embedded sensors for cars or industrial tools, and implanted medical devices. Harvesting ambient vibrations by an appropriate energy har ...

EPFL2017

Experimental and first-principles study of point defects, domain walls, and point-defect/domain-wall interactions in ferroelectric oxides

Anand Chandrasekaran

Ferroelectric oxides, such as lead zirconate titanate, have proved invaluable due to their excellent dielectric and piezoelectric properties. These classes of materials possess a large electric polarization below the Curie temperature. Regions of the cryst ...

EPFL2016

Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol

Michele Ceriotti, Mariana Rossi Carvalho, Piero Gasparotto

Molecular crystals often exist in multiple competing polymorphs, showing significantly different physicochemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful form, a real chal ...

2016