Publication
Implications of the DFT plus U method on polaron properties in energy materials
Publications associées (42)
Two-Dimensional Transition Metal Carbides and Nitrides (MXenes): Synthesis, Properties, and Electrochemical Energy Storage Applications
Jakob Heier, Sina Abdolhosseinzadeh
A family of 2D transition metal carbides and nitrides known as MXenes has received increasing attention since the discovery of Ti3C2 in 2011. To date, about 30 different MXenes with well-defined structures and properties have been synthesized, and many mor ...
2020Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials
Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Andrea Floris
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT + U ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating and metallic syst ...
AMER PHYSICAL SOC2020Energetics and cathode voltages of LiMPO4 olivines (M = Fe, Mn) from extended Hubbard functionals
Nicola Marzari, Matteo Cococcioni
Transition-metal compounds pose serious challenges to first-principles calculations based on density functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence electrons on thei ...
AMER PHYSICAL SOC2019Modeling, understanding, and screening fast lithium-ion conductors for solid-state electrolytes
The Li-ion batteries within the consumer electronics used in our everyday life suffer from well-known deficiencies due to the prevalent use of organic liquid electrolytes: the narrow electrochemical stability windows of the organic solvents used in these e ...
EPFL2019Modular Total Synthesis and Cell-Based Anticancer Activity Evaluation of Ouabagenin and Other Cardiotonic Steroids with Varying Degrees of Oxygenation
A Cu(II)-catalyzed diastereoselective Michael/aldol cascade approach is used to accomplish concise total syntheses of cardiotonic steroids with varying degrees of oxygenation including cardenolides ouabagenin, sarmentologenin, 19-hydroxysarmentogenin, and ...
AMER CHEMICAL SOC2019Variations in elastic and electrical properties of crustal rocks with varying degree of microfracturation
Marie Estelle Solange Violay, Lucas Xan Pimienta, Luis Felipe Orellana Espinoza
This work aims at investigating the effect of varying degrees of microfracturing on the joint elastic and electrical transport properties of rocks. Different crustal rocks were subjected to Thermal Treatment, expected to induce microfracturing, up to diffe ...
2019Phase field parameters for battery compounds from first-principles calculations
In this work, we present and apply schemes to determine from first-principles calculations the relevant effective parameters used in phase field theory simulations of battery compounds. In particular, we derive that a consistent free energy density can be ...
2019Charge-carrier Dynamics in Metal Oxides and Hybrid Lead Perovskites investigated by Time-Resolved UV and X-ray Spectroscopy
In modern ultrafast optoelectronic technologies based on wide band gap insulators, the non-equilibrium dynamics of photogenerated charges plays a major role. Unravelling the mechanisms of interaction between these charge carriers and their environment is c ...
EPFL2018Tomography of Large Adaptive Networks under the Dense Latent Regime
Ali H. Sayed, Augusto José Rabelo Almeida Santos
This work examines the problem of graph learning over a diffusion network when measurements can only be gathered from a limited fraction of agents (latent regime). Under this selling, most works in the literature rely on a degree of sparsity to provide gua ...
IEEE2018Electronic Phase Separation and Dramatic Inverse Band Renormalization in the Mixed-Valence Cuprate LiCu2O2
Marco Grioni, Arnaud Magrez, Helmuth Berger, Philippe Bugnon, Luca Moreschini, Simon Karl Moser, Gianmarco Gatti
We measured, by angle-resolved photoemission spectroscopy, the electronic structure of LiCu2O2, a mixed-valence cuprate where planes of Cu(I) (3d(10)) ions are sandwiched between layers containing one-dimensional edge-sharing Cu(II) (3d(9)) chains. We find ...
Amer Physical Soc2017