Concept

Ab initio

Publications associées (113)

Transferable machine-learning models of complex materials: the case of GaAs

Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...

EPFL2021

Thermomechanical properties of honeycomb lattices from internal-coordinates potentials: the case of graphene and hexagonal boron nitride

Nicola Marzari, Francesco Libbi

Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical properties. A first-principles evaluation of these can be very demanding, and can be ...

IOP PUBLISHING LTD2021

We investigate systematically the spin-Nernst effect in Neel and zigzag ordered honeycomb antiferromagnets. Monolayers of transition-metal trichalcogenides, MnPSe3, MnPS3, and VPS3 show an antiferromagnetic Neel order while CrSiTe3, NiPS3, and NiPSe3 show ...

2021

Molybdenum ditelluride, MoTe2, is a versatile material where the topological phase can be readily tuned by manipulating the associated structural phase transition. The fine details of the band structure of MoTe2, key to understanding its topological proper ...

AMER PHYSICAL SOC2020

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Samuel Poncé, Feliciano Giustino

One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients such as electro ...

IOP PUBLISHING LTD2020

Gas-sieving zeolitic membranes fabricated by condensation of precursor nanosheets

Michele Ceriotti, Kumar Varoon Agrawal, Luis Francisco Villalobos Vazquez de la Parra, Mostapha Dakhchoune, Claudia Esther Avalos, Rocio Semino Barbaresi, Yu Han

The synthesis of molecular-sieving zeolitic membranes by the assembly of building blocks, avoiding the hydrothermal treatment, is highly desired to improve reproducibility and scalability. Here we report exfoliation of the sodalite precursor RUB-15 into cr ...

NATURE RESEARCH2020

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Intersystem crossing (ISC) rates of transition-metal complexes are determined by the complex interplay of a molecule's electronic and structural dynamics. To broaden our understanding of these key factors, we investigate the case of the prototypical d(8)-d ...

AMER CHEMICAL SOC2020

Ab initio computation of two-dimensional electronic spectra is an expanding field, whose goal is improving upon simple, few-dimensional models often employed to explain experiments. Here, we propose an accurate and computationally affordable approach, base ...

2020

High-Performance n-type SnSe Thermoelectric Polycrystal Prepared by Arc-Melting

Ferenc Simon, Bence Gábor Márkus

Tin selenide (SnSe) has notable thermoelectric properties, yet stable n-type polycrystalline SnSe is difficult to synthesize. Here, polycrystalline SnSe is easily prepared by arc-melting as robust pellets, with thermoelectric properties repeatably changing ...

ELSEVIER2020

Formamide, a simple model bio-molecule (HCONH2), is irradiated with high intensity, ultrashort pulses from an x-ray free electron laser. Ionic fragments resulting from photoionization and subsequent decay processes are recorded, as well as the electronic s ...

2020

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