Publications associées à Structure fine

Electrical and Optical Manifestations of Flat Band Physics in Van der Waals Materials

The scientific progress is significantly transforming contemporary society with the introduction and widespread application of technologies like artificial intelligence and quantum computing. Despite their profound impact, these technologies necessitate en ...

EPFL2024

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

Luca Binci

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 ...

EPFL2023

Investigation of Electro-Nuclear Spin States in LiHoF4 Using Cavity-Magnon-Polariton Technique

Yikai Yang

LiReF

_4

("Re" stands for the rare-earth element) and their doped derivatives have long been recognized as a family of compounds that exhibit rich phenomena in quantum magnetism, drawing wide attention to them from both fundamental researchers and industr ...

EPFL2023

Rapid transformation of wildfire emissions to harmful background aerosol

Athanasios Nenes, Spyros Pandis

Wildfires are a significant source of organic aerosol during summer, with major impacts on air quality and climate. However, studies in Europe suggest a surprisingly low (less than 10%) contribution of biomass burning organic aerosol to average summertime ...

Nature Portfolio2023

TDCOSMO VII. Boxyness/discyness in lensing galaxies: Detectability and impact on H-0

Aymeric Alexandre Galan, Georgios Vernardos

In the context of gravitational lensing, the density profile of lensing galaxies is often considered to be perfectly elliptical. Potential angular structures are generally ignored, except to explain flux ratios of point-like sources (i.e. flux ratio anomal ...

EDP SCIENCES S A2022

Precise determination of the low-energy electronuclear Hamiltonian of LiY1-xHoxF4

Sandrine Gerber, Gabriel Aeppli, Michael Müller

The insulating rare-earth magnet LiY1-xHoxF4 has received great attention because a laboratory field applied perpendicular to its crystallographic c axis converts the low-energy electronic spin Hamiltonian into the (dilute) transverse field Ising model. Th ...

2022

Spinor GW /Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Oleg Yazyev, Manish Jain

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density- ...

AMER PHYSICAL SOC2022

Robust Interfacial Modifier for Efficient Perovskite Solar Cells: Reconstruction of Energy Alignment at Buried Interface by Self-Diffusion of Dopants

Mohammad Khaja Nazeeruddin, Jianxing Xia

The under-coordinated defects within perovskite and its relevant interfaces always attract and trap the free carriers via the electrostatic force, significantly limiting the charge extraction efficiency and the intrinsic stability of perovskite solar cells ...

WILEY-V C H VERLAG GMBH2022

Beyond potentials: Integrated machine learning models for materials

Michele Ceriotti

Over the past decade, interatomic potentials based on machine learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure calculations, they inherit ...

SPRINGER HEIDELBERG2022

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Frédéric Célerse, Veronika Juraskova

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022