Publications associées à Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Publications associées (40)

First-principles Hubbard parameters with automated and reproducible workflows

Sebastiaan Philippe Huber, Nicola Marzari

We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard U and V parameters from first-principles. By leveraging density-functional perturbation theory, the computation of the Hubbard parameters is efficiently pa ...

Springer Science and Business Media LLC2025

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

Engineering Symmetry Breaking Interfaces by Nanoscale Structural-Energetics in Orthorhombic Perovskite Thin Films

Duncan Thomas Lindsay Alexander, Bernat Mundet

The atomic configuration of phases and their interfaces is fundamental to materials design and engineering. Here, we unveil a transition metal oxide interface, whose formation is driven by energetic influences─epitaxial tensile strain versus oxygen octahed ...

2025

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

Lagnet: Better Electron Density Prediction for Lcao-based Data and Drug-like Substances

Egor Rumiantsev

The electron density is an important object in quantum chemistry that is crucial for many downstream tasks in drug design. Recent deep learning approaches predict the electron density around a molecule from atom types and atom positions. Most of these meth ...

BMC2025

Cooperative promotion of electroreduction of CO to n-propanol by *CO enrichment and proton regulation

Jie Zhang

The CO2/CO electroreduction reaction (CO2RR/CORR) to liquid products presents an enticing pathway to store intermittent renewable electricity. However, the selectivity for desirable high-value C3 products, such as n-propanol, remains unsatisfactory in the ...

ROYAL SOC CHEMISTRY2025

Molecular intercalation in the van der Waals antiferromagnets FePS3 and NiPS3

Bruce Normand

We have performed electrochemical treatment of the van der Waals antiferromagnetic materials FePS3 and NiPS3 with the ionic liquid EMIM-BF4, achieving significant molecular intercalation. Mass analysis of the intercalated compounds, EMIMx-FePS3 and EMIMx-N ...

Amer Physical Soc2024

Embedded cluster approach for accurate electronic structure calculations of 229Th:CaF2

Kjeld Adrianus Antonius Gerardus Beeks

Building on recent advances of the embedded cluster approach combined with multiconfigurational theory, this work investigates the electronic states in thorium-doped CaF2 crystals. Th:CaF2 is established as a promising material for solid-state nuclear cloc ...

AMER PHYSICAL SOC2025

Realization of Organocerium-Based Fullerene Molecular Materials Showing Mott Insulator-Type Behavior

Pragati Pandey

Electron-rich organocerium complexes (C5Me4H)(3)Ce and [(C5Me5)(2)Ce(ortho-oxa)], with redox potentials E-1/2 = -0.82 V and E-1/2 = -0.86 V versus Fc/Fc(+), respectively, were reacted with fullerene (C-60) in different stoichiometries to obtain molecular m ...

Amer Chemical Soc2024

Metal Doping of Strongly Confined Halide Perovskite Nanocrystals under Ambient Conditions

Aurélien Bornet, Emad Oveisi, Pascal Alexander Schouwink, Sascha Feldmann, Tejas Deshpande, Zachary Andrew Vanorman

Halide perovskite nanocrystals are promising materials for optoelectronic applications. Metal doping provides an avenue to boost their performance further, e.g., by enhancing light emission, or to provide additional functionalities, such as nanoscale magne ...

American Chemical Society (ACS)2025

Frustrated magnets in the limit of infinite dimensions: Dynamics and disorder-free glass transition

Achille Mauri

We study the statistical mechanics and the equilibrium dynamics of a system of classical Heisenberg spins with frustrated interactions on a d -dimensional simple hypercubic lattice, in the limit of infinite dimensionality d -> infinity . In the analysis we ...

Amer Physical Soc2024

Polycondensation as a Universal Method for Preparing High-density Single-atom Catalyst Libraries

Mounir Driss Mensi, Paul Joseph Dyson, Daniel Ortiz Trujillo, Pascal Miéville, Miyeon Chang, Xinbang Wu, Lindsey Eirika Kaelene Frederiksen, Xunhui Wang, Niccolò Martinolli, Laura Piveteau, Ariana Serban, Jaques-Christopher Schmidt, Timo Markus Oskar Felder, David Fernando Reyes Vasquez, Stefano Di Leone

Single-atom catalysts (SACs) present a promising subclass of classic heterogeneous catalysts by maximizing metal dispersion and enhancing efficiency. Although high-density SACs (HD-SACs) are reported, their synthesis is typically constrained to specific me ...

WILEY-V C H VERLAG GMBH2025

Electron beam-based direct writing of nanostructures using a palladium β-ketoesterate complex

Patrik Willi Hoffmann, Chinmai Sai Jureddy

Gas-assisted focused electron beam-induced deposition (FEBID) as a direct, minimally invasive 3D nanopatterning tool offers many advantages in making nanostructures with complex shapes and novel compositions for evolving nanotechnological applications. In ...

BEILSTEIN-INSTITUT2025

Realization of an atomic quantum Hall system in four dimensions

Qi Liu, Aurélien Hadrien Fabre

Modern condensed matter physics relies on the concept of topology to classify matter, from quantum Hall systems to topological insulators. Engineered systems, benefiting from synthetic dimensions, can potentially give access to topological states predicted ...

American Association for the Advancement of Science2024

Enhanced abatement of phenolic compounds by chlorine in the presence of CuO: Absence of electrophilic aromatic substitution

Urs von Gunten

It has been demonstrated that chlorine predominately reacts with phenolic compounds through an electrophilic aromatic substitution, yielding chlorinated phenols. Previous studies showed that copper oxide (CuO), a water pipe corrosion product, can catalytic ...

PERGAMON-ELSEVIER SCIENCE LTD2025

Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

Alfredo Pasquarello, Stefano Falletta

Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the gamma DFT and mu ...

Aip Publishing2024

Optical Spatial Dispersion Via Wannier Interpolation

Stepan Tsirkin

We present a numerical implementation, based on Wannier interpolation, of a Kubo-Greenwood formalism for computing the spatially dispersive optical conductivity in crystals at first order in the wave vector of light. This approach is more efficient than di ...

AMER PHYSICAL SOC2025

Topological photonic transport in disordered scattering networks

Zhe Zhang, Zhechen Zhang

This Ph.D. thesis unveils the unique topological phenomena occurring in such networks, focusing on the intricate interplay between their Floquet topology, the presence of disorder, and their unitary scattering at microscopic and macroscopic scales. Using t ...

EPFL2024

Spin-Reorientation-Driven Linear Magnetoelectric Effect in Topological Antiferromagnet Cu3TeO6

Helmuth Berger

The search for new materials for energy -efficient electronic devices has gained unprecedented importance. Among the various classes of magnetic materials driving this search are antiferromagnets, magnetoelectrics, and systems with topological spin excitat ...

Amer Physical Soc2024

Field-controlled multicritical behavior and emergent universality in fully frustrated quantum magnets

Bruce Normand

Phase transitions in condensed matter are a source of exotic emergent properties. We study the fully frustrated bilayer Heisenberg antiferromagnet to demonstrate that an applied magnetic field creates a previously unknown emergent criticality. The quantum ...

Nature Portfolio2024