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Implications of the DFT plus U method on polaron properties in energy materials

Publications associées (42)

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We use piecewise-linear functionals to study the polaron energy landscape and hopping rates in beta-Ga2O3, which we adopt as an example of an anisotropic material hosting multiple polaronic states. We illustrate various functionals for polaron localization ...

AMER PHYSICAL SOC2023

Enhanced rate performance of lithium-ion battery anodes using a cobalt-incorporated carbon conductive agent

Xile Hu, Albert Claude Jean-Pierre Daubry, Ming Yang

Lithium-ion batteries with enhanced rate performance are of crucial importance for practical applications. Extensive studies on the structural design and surface modification of electrode materials with the aim of improving the rate performance have been r ...

ROYAL SOC CHEMISTRY2022

Electronic synergy to boost the performance of NiCoP-NWs@FeCoP-NSs anodes for flexible lithium-ion batteries

Kangning Zhao, Minmin Liu

Research and development of flexible lithium-ion batteries (LIBs) with high energy density and long cycle life for portable and wearable electronic devices has been a cutting-edge effort in recent years. In this paper, a novel flexible self-standing anode ...

ROYAL SOC CHEMISTRY2022

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

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

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The dielectric elastomer actuator (DEA) is a technology known to potentially provide high energy density (0.3 - 0.4 J.cm(-3)). However, in the literature, few demonstrations have been done to evaluate this figure. To well understand the ability of this tec ...

IEEE2021

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

Majed Chergui, Marco Grioni, Arnaud Magrez, Helmuth Berger, Philippe Bugnon, Alberto Crepaldi, Luca Moreschini, Simon Karl Moser, Gianmarco Gatti, Serhii Polishchuk

In nodal-line semimetals, linearly dispersing states form Dirac loops in the reciprocal space with a high degree of electron-hole symmetry and a reduced density of states near the Fermi level. The result is reduced electronic screening and enhanced correla ...

2020

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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

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The 3D localisation of an object and the estimation of its properties, such as shape and dimensions, are challenging under varying degrees of transparency and lighting conditions. In this paper, we propose a method for jointly localising container-like obj ...

2020