Publications related to Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals

Electrons leave the flatland: out-of-plane charge dynamics in layered materials

The goal of this thesis is to explore the "neglected" third dimension of layered materials, by studying the interlayer charge dynamics through dc conductivity, optical spectroscopy and ab-initio calculations. This project was designed to respond to the gro ...

EPFL2020

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

Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations

Nicola Marzari, Iurii Timrov, Artur Braun, Matteo Cococcioni, Xinyu Zhang, Daniele Passerone, Piyush Agrawal

We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO3 and homovalent Ni-substituted LaFeO3 (LaFe0.75Ni0.25O3), using first-principles simulations based on density-functional theory with extended Hubbard functionals a ...

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

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

Precision and efficiency in solid-state pseudopotential calculations

Nicola Marzari, Nicolas Frank Mounet, Antimo Marrazzo, Ivano Eligio Castelli, Gianluca Prandini

Despite the enormous success and popularity of density-functional theory, systematic verification and validation studies are still limited in number and scope. Here, we propose a protocol to test publicly available pseudopotential libraries, based on sever ...

2018

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

Advancing non-equilibrium ARPES experiments by a 9.3 eV coherent ultrafast photon source

Helmuth Berger, Philippe Bugnon, Alberto Crepaldi

The quest for investigating the non-equilibrium dynamics of the band structure of strongly-correlated materials over their entire Brillouin zone is a primary objective. However, the actual ultrafast UV light sources are not suitable for addressing several ...

Elsevier Science Bv2016

Effect of metal cation replacement on the electronic structure of metalorganic halide perovskites: Replacement of lead with alkaline-earth metals

Ulf Anders Hagfeldt, Tor Jesper Jacobsson

Organic and inorganic lead halogen perovskites, and in particular, CH3NH3PbI3, have during the last years emerged as a class of highly efficient solar cell materials. Herein we introduce metalorganic halogen perovskite materials for energy-relevant applica ...

Amer Physical Soc2016

Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals

Graph Chatbot

Chat with Graph Search

Electrons leave the flatland: out-of-plane charge dynamics in layered materials

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

Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations

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

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Precision and efficiency in solid-state pseudopotential calculations

Band structure diagram paths based on crystallography

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

Advancing non-equilibrium ARPES experiments by a 9.3 eV coherent ultrafast photon source

Effect of metal cation replacement on the electronic structure of metalorganic halide perovskites: Replacement of lead with alkaline-earth metals

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

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

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

Electrons leave the flatland: out-of-plane charge dynamics in layered materials

Effect of metal cation replacement on the electronic structure of metalorganic halide perovskites: Replacement of lead with alkaline-earth metals

Precision and efficiency in solid-state pseudopotential calculations

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

Advancing non-equilibrium ARPES experiments by a 9.3 eV coherent ultrafast photon source

Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations

Band structure diagram paths based on crystallography