Publications related to An updated version of BOLTZWANN: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

Machine-learning the electronic density of states: electronic properties without quantum mechanics

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

Berry curvature dipole generation and helicity-to-spin conversion at symmetry-mismatched heterointerfaces

Peng Chen, Xupeng Yang

The Berry curvature dipole (BCD) is a key parameter that describes the geometric nature of energy bands in solids. It defines the dipole-like distribution of Berry curvature in the band structure and plays a key role in emergent nonlinear phenomena. The th ...

NATURE PORTFOLIO2023

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

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

Majed Chergui, Marco Grioni, Arnaud Magrez, Helmuth Berger, Philippe Bugnon, Alberto Crepaldi, Luca Moreschini, Simon Karl Moser, Gianmarco Gatti, Serhii Polishchuk

In nodal-line semimetals, linearly dispersing states form Dirac loops in the reciprocal space with a high degree of electron-hole symmetry and a reduced density of states near the Fermi level. The result is reduced electronic screening and enhanced correla ...

2020

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

Learning the electronic density of states in condensed matter

Michele Ceriotti, Andrea Anelli, Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

AMER PHYSICAL SOC2020

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Diego José Pasquier

This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

_2

(where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...

EPFL2019

Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces

Zhendong Guo

We conduct a detailed investigation of defects in two representative amorphous oxides: amorphous Al2O3 (am-Al2O3) and TiO2 (am-TiO2), by combining ab initio molecular dynamics (MD) simulations and hybrid functional calculations. Our results indicate that o ...

EPFL2019

Band structure diagram paths based on crystallography

Giovanni Pizzi

Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal structure together wi ...

Elsevier2017

Indium selenide: an insight into electronic band structure and surface excitations

Davide Campi

We have investigated the electronic response of single crystals of indium selenide by means of angle-resolved photoemission spectroscopy, electron energy loss spectroscopy and density functional theory. The loss spectrum of indium selenide shows the direct ...

Nature Publishing Group2017

An updated version of BOLTZWANN: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

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Machine-learning the electronic density of states: electronic properties without quantum mechanics

Berry curvature dipole generation and helicity-to-spin conversion at symmetry-mismatched heterointerfaces

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

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

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

Learning the electronic density of states in condensed matter

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces

Band structure diagram paths based on crystallography

Indium selenide: an insight into electronic band structure and surface excitations

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

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces

Learning the electronic density of states in condensed matter

Berry curvature dipole generation and helicity-to-spin conversion at symmetry-mismatched heterointerfaces

Band structure diagram paths based on crystallography

Indium selenide: an insight into electronic band structure and surface excitations

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

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe