Publications associées à Ab initio theory of magnetism in two-dimensional 1T-TaS2

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

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

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

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

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

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

Increasing Magnetic Anisotropy in Bimetallic Nanoislands Grown on fcc(111) Metal Surfaces

Harald Brune, Stefano Rusponi, Sergio Vlaic, Dimitrios Mousadakos

The magnetic properties and the atomic scale morphology of bimetallic two-dimensional nanoislands, epitaxially grown on fcc(111) metal surfaces, have been studied by means of Magneto-Optical Kerr Effect and Scanning Tunneling Microscopy. We investigate the ...

MDPI2022

Long Spin Lifetime in Rare-Earth Single-Atom Magnets at Surfaces

Boris Sorokin

Further miniaturisation of magnetic storage devices requires an advent of new types of magnets, since classical ferromagnetic materials show lack of remanence at nano- and subnanoscale. A single atom can represent the smallest possible bit of information. ...

EPFL2022

Magnetism and metal-organic self-assembly of rare-earth atoms on decoupling layers

Sébastien Reynaud

This thesis presents investigations of magnetic and structural properties of two dimensional metal-organic frameworks and of single atoms, both adsorbed on decoupling layers grown on metal surfaces, with focus on rare earth elements. We first report on a ...

EPFL2022

Real space and reciprocal space investigations of the spin dynamics in skyrmion-hosting materials

Le Yu

Magnetic skyrmions are whirl-like spin configurations with particle-like properties protected by non-trivial topology. Due to their unique spin structures and dynamical properties, they have attracted tremendous interests over the past decade, from fundame ...

EPFL2022

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

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

Feliciano Giustino, Samuel Poncé

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

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

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

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

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

Self-consistent site-dependent DFT plus U study of stoichiometric and defective SrMnO3

Ulrich Aschauer, Nicola Marzari, Matteo Cococcioni, Iurii Timrov

We propose a self-consistent site-dependent Hubbard U approach for density functional theory (DFT)+U calculations of defects in complex transition metal oxides, using Hubbard parameters computed via linear response theory. The formation of a defect locally ...

AMER PHYSICAL SOC2019

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

Nicola Marzari, Ngoc Linh Nguyen, Nicola Colonna, Andrea Ferretti

Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a function of the fractional addition/removal of an electron to/from any orbital. We a ...

AMER CHEMICAL SOC2019

Quantum state manipulation of single atom magnets using the hyperfine interaction

Harald Brune, François Patthey, Edgar Fernandes, Donat Fabian Natterer, Patrick Robert Forrester, Dante Philippe Sblendorio

The magnetic quantum states of holmium single atom magnets on MgO(100) have proven extremely robust when exposed to high magnetic fields and temperatures up to 35 K. Here we address the stability of Ho at small magnetic fields, where the hyperfine interact ...

2019

Study and Characterization of Magnetic Materials for Beam Intensity Monitors at CERN

Silvia Aguilera Murciano

The number of particles in the beams used at CERN is measured by a family of devices called the Beam Current Transformers (BCTs). One of such devices is the DC Current Transformer (DCCT) measuring the total number of particles in an accelerator. The DCCT i ...

EPFL2018

Magnetic properties of surface-adsorbed single rare earth atoms, molecules, and atomic scale clusters

Aparajita Singha

This thesis presents combined experimental and theoretical investigations of nanoscale, surface-supported magnets based on rare earths (RE) to understand and control the magnetic properties down to the scale of single atoms. We present the effects of adato ...

EPFL2017