Publication

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

Publications associées (31)

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Controlled atomic patterning is an attractive tool to fine tune properties of graphitic lattice. Several O-functionalized derivatives of graphitic lattice have been widely studied, e.g., graphene oxide, reduced graphene oxide, and functionalized carbon nan ...

Pergamon-Elsevier Science Ltd2024

Efficient and insightful descriptors for representing molecular and material space

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Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

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Machine-learning the electronic density of states: electronic properties without quantum mechanics

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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 ...

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Zinc carboxylate optimization strategy for extending Al-air battery system's lifetime

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Although Al-air batteries are expected to be the candidates for energy conversion systems in renewable energy market due to the higher energy density, richer reserves, and lighter mass of Al metal, the anode self-discharge is seen as a notorious issue that ...

ELSEVIER SCI LTD2023

Murunskite - a new class of functional material

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The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

EPFL2023

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

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Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

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Circularity by stock in Sri Lanka: Economic necessity meets urban fabric renovation

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Persistent fiscal and political mismanagement, together with the financial pressures of the COVID-19 pandemic, have driven Sri Lanka into a social and economic crisis triggering a decrease in national foreign exchange reserves, an inability to purchase vit ...

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Fast and Durable Lithium Storage Enabled by Tuning Entropy in Wadsley-Roth Phase Titanium Niobium Oxides

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Wadsley-Roth phase titanium niobium oxides have received considerable interest as anodes for lithium ion batteries. However, the volume expansion and sluggish ion/electron transport kinetics retard its application in grid scale. Here, fast and durable lith ...

WILEY-V C H VERLAG GMBH2023

Self-Interaction and Polarons in Density Functional Theory

Stefano Falletta

The electron self-interaction is a long-standing problem in density functional theory and is particularly critical in the description of polarons. Polarons are quasiparticles involving charge localization coupled with self-induced lattice distortions. Sinc ...

EPFL2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Giovanni Borghi, Ngoc Linh Nguyen, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

Electrolyte engineering via ether solvent fluorination for developing stable non-aqueous lithium metal batteries

Mounir Driss Mensi, Yubo Zhao

Fluorination of solvents, useful for non-aqueous lithium-based batteries, improves the electrochemical stability but decreases the ionic conductivity. Here, the authors report a targeted functionalization of an ether solvent to balance the electrolyte ioni ...

Nature Portfolio2023