Publications associées à Fine electronic structure

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

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

Field-induced ultrafast modulation of Rashba coupling at room temperature in ferroelectric alpha-GeTe(111)

Jan Hugo Dil

Rashba materials have appeared as an ideal playground for spin-to-charge conversion in prototype spintronics devices. Among them, alpha-GeTe(111) is a non-centrosymmetric ferroelectric semiconductor for which a strong spin-orbit interaction gives rise to g ...

Nature Portfolio2022

Electronic Structure of InAs and InSb Surfaces: Density Functional Theory and Angle-Resolved Photoemission Spectroscopy

Gabriel Aeppli, Vladimir N. Strocov

The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces is studied ...

WILEY2022

Charge ordering in Ir dimers in the ground state of Ba5AlIr2O11

Oleg Yazyev, Vamshi Mohan Katukuri, Thorsten Schmitt, Vladimir N. Strocov, Xingye Lu

It has been well established experimentally that the interplay of electronic correlations and spin-orbit interactions in Ir4+ and Ir5+ oxides results in insulating J(eff) = 1/2 and J(eff) = 0 ground states, respectively. However, in compounds where the str ...

AMER PHYSICAL SOC2022

Stabilization of high-spin Mn ions in tetra-pyrrolic configuration on copper

Magalí Alejandra Lingenfelder

By means of Mn-Cu transmetalation, we incorporated Mn atoms in an array of TCNQ (7,7,8,8-tetracyanoquinodimethane) grown on Cu(100), forming a long range ordered and commensurate metal-organic coordination network (MOCN). Preliminary Sn alloying of the Cu( ...

ELSEVIER2021

Hidden bulk and surface effects in the spin polarization of the nodal-line semimetal ZrSiTe

Marco Grioni, Arnaud Magrez, Oleg Yazyev, Daniel Gosalbez Martinez, Helmuth Berger, Alberto Crepaldi, Mauro Fanciulli, Gianmarco Gatti, Silvan Dino Marcos Roth

Local inversion symmetry breaking in centrosymmetric materials can lead to large spin polarization of the electronic band structure in separate sectors of the unit cell. Here, the authors reveal such hidden spin polarisation in ZrSiTe using spin and angle ...

NATURE RESEARCH2021

Resonant Inelastic X-ray Scattering Studies of Low-Dimensional and Frustrated 3d Transition-Metal Oxides

Yi Tseng

3d transition-metal oxide materials with strong electron correlations and low dimensionality give rise to emerging exotic phases. Resonant inelastic X-ray scattering (RIXS) has developed as a powerful spectroscopic tool for probing the collective excitatio ...

EPFL2021

Low-energy excitations in type-II Weyl semimetal T-d-MoTe2 evidenced through optical conductivity

Ana Akrap

Molybdenum ditelluride, MoTe2, is a versatile material where the topological phase can be readily tuned by manipulating the associated structural phase transition. The fine details of the band structure of MoTe2, key to understanding its topological proper ...

AMER PHYSICAL SOC2020

Insight into the electronic structure of semiconducting epsilon-GaSe and epsilon-InSe

Marco Grioni, Helmuth Berger, Alberto Crepaldi, Daniela Pacilè

Metal monochalcogenides (MX) have recently been rediscovered as two-dimensional materials with electronic properties highly dependent on the number of layers. Although some intriguing properties appear in the few-layer regime, the carrier mobility of MX co ...

AMER PHYSICAL SOC2020

FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors

Anne-Clémence Corminboeuf, Kun-Han Lin

We present a fragment-based decomposition analysis tool (FB-ECDA) for the electronic coupling of charge transfer processes. This tool provides insight on the sophisticated relationship between molecular packing, electronic coupling, and the molecular trans ...

AMER CHEMICAL SOC2020

Large magnetoresistance and nonzero Berry phase in the nodal-line semimetal MoO2

Oleg Yazyev, Quansheng Wu, Shengnan Zhang, Huancheng Chen

We performed calculations of the electronic band structure and the Fermi surface as well as measured the longitudinal resistivity rho(xx)(T,H), Hall resistivity rho(xy)(T,H), and quantum oscillations of the magnetization as a function of temperature at var ...

2020

Role of a higher-dimensional interaction in stabilizing charge density waves in quasi-one-dimensional NbSe3 revealed by angle-resolved photoemission spectroscopy

Helmuth Berger, Christophe Berthod

We revisit charge density wave (CDW) behavior in the archetypal quasi-one-dimensional (quasi-1D) material NbSe3 by high-resolution angle-resolved photoemission spectroscopy measurements utilizing a microfocused laser with a photon energy of 6.3 eV. We pres ...

2020

Investigation of the fine structure of antihydrogen

Shirit Cohen

At the historic Shelter Island Conference on the Foundations of Quantum Mechanics in 1947, Willis Lamb reported an unexpected feature in the fine structure of atomic hydrogen: a separation of the 2S(1/2) and 2P(1/2) states(1). The observation of this separ ...

2020

Experimental studies of the equilibrium and out-of-equilibrium electronic structure of non-symmorphic topological materials

Gianmarco Gatti

Symmetry and topology are fundamental properties of nature. Mathematics provides us with a general framework to understand these concepts. On one side, symmetry describes the invariance properties of an object for specific transformations. On the other sid ...

EPFL2020

Energetics 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 SOC2019

Electronic Structure and Topology of Novel Materials

Antimo Marrazzo

The ground and excited electronic states are responsible for several materials' properties. The modern capability of rapidly solving on a computer the fundamental equations of relativistic or semi-relativistic quantum mechanics allows to compute the electr ...

EPFL2019

BiTeCl and BiTeBr: A comparative high-pressure optical study

Arnaud Magrez, Oleg Yazyev, Gabriel Albert Autes, Helmuth Berger, Philippe Bugnon, Ana Akrap

We here report a detailed high-pressure infrared transmission study of BiTeCl and BiTeBr. We follow the evolution of two band transitions: the optical excitation beta between two Rashba-split conduction bands, and the absorption. across the band gap. In th ...

Amer Physical Soc2017

Predictive Determination of Band Gaps of Inorganic Halide Perovskites

Alfredo Pasquarello, Ursula Röthlisberger, Julia Anna Wiktor

We carry out first-principles calculations of band gaps of cubic inorganic perovskites belonging to the class CsBX3, with B = Pb, Sn and X = Cl, Br, I. We use the quasi particle self-consistent GW method with efficient vertex corrections to calculate the e ...

2017

Comprehensive modeling of the band gap and absorption spectrum of BiVO4

Alfredo Pasquarello, Francesco Ambrosio, Julia Anna Wiktor, Igor Reshetnyak

We present first-principles calculations of the electronic structure of BiVO4 at various levels of theory. In the calculations, we take into account a series of effects that affect the band gap, i.e., spin-orbit coupling, electron-hole interaction, nuclear ...

2017

Electronic Transport in 2D Materials with Strong Spin-orbit Coupling

Artem Pulkin

The thesis describes the computational study of structural, electonic and transport properties of monolayer transition metal dichalcogenides (TMDs) in the stable 2H and the metastable 1T' phases. Several aspects have been covered by the study including the ...

EPFL2017