Publications related to Ab initio theory of magnetism in two-dimensional 1T-TaS2

Related publications (45)

Light-Induced Density Waves in Strongly Interacting Fermions

The manipulation of quantum materials by light constitutes a new emergent field in condensed matter systems. Strong light-matter coupling and ultrafast optics are powerful tools for inducing new quantum phases in strongly correlated systems, with one parti ...

EPFL2025

Superconducting microwave oscillators as detectors for ESR spectroscopy

Roberto Russo

Electron Spin Resonance (ESR) spectroscopy is a powerful analytical technique broadly used to study materials characterized by unpaired electrons. This technique is applied in chemistry, physics, biology, and material science. Since 2008, Prof. Boero grou ...

EPFL2025

Connection between f-electron correlations and magnetic excitations in UTe2

Jakob Lass

The detailed anisotropic dispersion of the low-temperature, low-energy magnetic excitations of the candidate spin-triplet superconductor UTe2 is revealed using inelastic neutron scattering. The magnetic excitations emerge from the Brillouin zone boundary a ...

2025

Light-Controlled Multiconfigurational Conductance Switching in a Single 1D Metal-Organic Wire

Christian Wäckerlin

Precise control of multiple spin states on the atomic scale presents a promising avenue for designing and realizing magnetic switches. Despite substantial progress in recent decades, the challenge of achieving control over multiconfigurational reversible s ...

Amer Chemical Soc2024

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

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

Soliton gas: Theory, numerics, and experiments

Andrey Gelash

The concept of soliton gas was introduced in 1971 by Zakharov as an infinite collection of weakly interacting solitons in the framework of Korteweg-de Vries (KdV) equation. In this theoretical construction of a diluted (rarefied) soliton gas, solitons with ...

Amer Physical Soc2024

Controlling magnetic order, magnetic anisotropy, and band topology in the semimetals Sr(Mn0.9Cu0.1)Sb-2 and Sr(Mn0.9Zn0.1)Sb-2

Yong Liu

Neutron diffraction and magnetic susceptibility studies show that orthorhombic single-crystals of topological semimetals Sr(Mn0.9Cu0.1)Sb-2 and Sr(Mn0.9Zn0.1)Sb-2 undergo three-dimensional C-type antiferromagnetic (AFM) ordering of the Mn2+ moments at T-N ...

2020

Single monkey-saddle singularity of a Fermi surface and its instabilities

Christopher Marc Mudry

Fermi surfaces can undergo sharp transitions under smooth changes of parameters. Such transitions can have a topological character, as is the case when a higher-order singularity, one that requires cubic or higher-order terms to describe the electronic dis ...

2023

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Samuel Poncé, Feliciano Giustino

One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients such as electro ...

IOP PUBLISHING LTD2020

Direct determination of the topological thermal conductance via local power measurement

Sofia Konyzheva

Thermal conductance measurements are sensitive to both charge and chargeless energy flow and are an essential measurement technique in condensed-matter physics. For two-dimensional topological insulators, the determination of thermal Hall (transverse) cond ...

NATURE PORTFOLIO2023

Modern quantum chemistry with [Open]Molcas

Francesco Aquilante

MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree-Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive o ...

AMER INST PHYSICS2020

Assessing Cu2L2X4 dimeric moieties as ferromagnetic building blocks in double halide-bridged polymers (X = Cl-, Br- and L = benzamide). An experimental and computational study

Sergio Vela Llausi

Two isostructural double halide-bridged polymers, consisting of stacked Cu2L2X4 dimers, with L = benzamide (BA) and X = Cl- in CuClBA and X = Br- in CuBrBA, were synthesised. The experimental magnetic data of both compounds were recorded and it was found t ...

2020

Averages of b-hadron, c-handron, and t-lepton properties as of 2021

Olivier Schneider

American Physical Society2023

Spin Textures in 2D Magnets

Lukas Powalla

The continuous reduction of the structural size in nanotechnology slowed down over the last decade, approaching the natural limit of single atoms as building blocks of matter. Therefore, intensive research is directed toward exploring new frontiers, in par ...

EPFL2023

Optoelectronic and magnetic properties induced by atomic defects in two-dimensional semiconductors

Alessio Scavuzzo

Two-dimensional (2D) materials have attracted increasing attention over the last decade owing to their remarkable mechanical, electrical and optical properties. Following the groundbreaking discovery of graphene, a plethora of other atomically-thin materia ...

EPFL2020

Magnetic exchange interactions in monolayer CrI3 from many-body wavefunction calculations

Oleg Yazyev, Michele Pizzochero, Ravi Yadav

The marked interplay between the crystalline, electronic, and magnetic structure of atomically thin magnets has been regarded as the key feature for designing next-generation magneto-optoelectronic devices. In this respect, a detailed understanding of the ...

IOP PUBLISHING LTD2020

Controlled Electronic and Magnetic Landscape in Self-Assembled Complex Oxide Heterostructures

Mihai Adrian Ionescu, Paul Muralt, Daesung Park, Kanghyun Chu

Complex oxide heterointerfaces contain a rich playground of novel physical properties and functionalities, which give rise to emerging technologies. Among designing and controlling the functional properties of complex oxide film heterostructures, verticall ...

Wiley-V C H Verlag Gmbh2023

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

Large effect of metal substrate on magnetic anisotropy of Co on hexagonal boron nitride

Harald Brune, Stefano Rusponi, Jan Gui-Hyon Dreiser, Fabio Donati, Christian Wäckerlin, Aparajita Singha, Romana Baltic

We combine x-ray absorption spectroscopy (XAS), x-raymagnetic circular dichroism (XMCD) and x-ray magnetic linear dichroism (XMLD) data with first principles density functional theory (DFT) calculations and amultiorbital many-body Hamiltonian approach to u ...

2019