Publications related to Brillouin zone

High-throughput screening of Weyl semimetals

Nicola Marzari, Davide Grassano, Davide Campi

Topological Weyl semimetals represent a novel class of nontrivial materials, where band crossings with linear dispersions take place at generic momenta across reciprocal space. These crossings give rise to low -energy properties akin to those of Weyl fermi ...

Amer Physical Soc2024

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

Interaction of Confined Polaritons in Microcavity Structures

Morteza Navadeh Toupchi

A polariton is a quasiparticle formed from the coupling of a confined photon in a cavity to electronic excitation, like exciton in a semiconductor. This dissertation reports on series of experiments in confined polariton interaction by design, fabrication, ...

EPFL2021

Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt2HgSe3

Nicola Marzari, Marco Gibertini, Antimo Marrazzo

We report high-resolution angle-resolved photoemission measurements on single crystals of Pt2HgSe3 grown by high-pressure synthesis. Our data reveal a gapped Dirac nodal line whose (001) projection separates the surface Brillouin zone in topological and tr ...

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

Wannier90 as a community code: new features and applications

Nicola Marzari, Giovanni Pizzi, Marco Gibertini, Antimo Marrazzo, Hyungjun Lee, Junfeng Qiao, Samuel Poncé, Lorenzo Paulatto, Daniel John Gilles Marchand

Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representi ...

2020

Exploiting the chirality of intermetallic PdGa

Samuel Thomas Stolz

The intermetallic compound PdGa has recently attracted considerable interest for combining high catalytic activity with high reaction selectivity in symmetric heterogeneous catalysis, in particular semi-hydrogenation of acetylene and methanol steam reformi ...

EPFL2020

Two-Dimensional Conical Dispersion in ZrTe5 Evidenced by Optical Spectroscopy

Helmuth Berger, Ana Akrap, Edoardo Martino

Zirconium pentatelluride was recently reported to be a 3D Dirac semimetal, with a single conical band, located at the center of the Brillouin zone. The cone's lack of protection by the lattice symmetry immediately sparked vast discussions about the size an ...

AMER PHYSICAL SOC2019

Soft-phonon driven hexagonal-orthorhombic phase transition in BaVS3

Helmuth Berger

The lattice dynamics of low-dimensional BaVS3 is reported across the hexagonal-orthorhombic phase transition occurring at T-S = 250 K using a combination of the thermal diffuse scattering of x rays, inelastic x-ray scattering, and density functional theory ...

2019

Magnetic exchange parameters and anisotropy of the quasi-two-dimensional antiferromagnet NiPS3

Diane Virginie Marie Lançon

Neutron inelastic scattering has been used to measure the magnetic excitations in powdered NiPS3, a quasitwo-dimensional antiferromagnet with spin S = 1 on a honeycomb lattice. The spectra show clear, dispersive magnons with a similar to 7 meV gap at the B ...

AMER PHYSICAL SOC2018

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

Time-resolved ARPES at LACUS: Band Structure and Ultrafast Electron Dynamics of Solids

Majed Chergui, Marco Grioni, Arnaud Magrez, Helmuth Berger, Frank van Mourik, Philippe Bugnon, Alberto Crepaldi, Christopher Alexander Arrell, Gianmarco Gatti, José Javier Pancracio Ojeda Andara, Silvan Dino Marcos Roth

The manipulation of the electronic properties of solids by light is an exciting goal, which requires knowledge of the electronic structure with energy, momentum and temporal resolution. Time- and angle-resolved photoemission spectroscopy (tr-ARPES) is the ...

2017

eQE: An open-source density functional embedding theory code for the condensed phase

Oliviero Andreussi

In this work, we present the main features and algorithmic details of a novel implementation of the frozen density embedding (FDE) formulation of subsystem density functional theory (DFT) that is specifically designed to enable ab initio molecular dynamics ...

Wiley2017

A novel quasi-one-dimensional topological insulator in bismuth iodide beta-Bi4I4

László Forró, Marco Grioni, Oleg Yazyev, Luca Moreschini, Gabriel Albert Autes, Andrea Pisoni, Jens Christian Johannsen, Wentao Zhang

Recent progress in the field of topological states of matter(1,2) has largely been initiated by the discovery of bismuth and antimony chalcogenide bulk topological insulators (TIs; refs 3-6), followed by closely related ternary compounds(7-16) and predicti ...

Nature Publishing Group2016

Magnons in tetragonal CuO

Henrik Moodysson Rønnow, Frédéric Mila, Marco Grioni, Simon Karl Moser, Thorsten Schmitt, Bastien Dalla Piazza, Sara Fatale, Noore Elahi Shaik

We investigate by resonant inelastic x-ray scattering the magnetic excitations in thin films of tetragonal CuO. We identify a spin wave excitation, dispersing on two cupratelike antiferromagnetic sublattices. Its energy at the boundary of the Brillouin zon ...

2015

Critical scattering of synchrotron radiation in lead zirconate-titanate with low titanium concentrations

Alexander Tagantsev

Diffuse scattering in the lead zirconate-titanate single crystal with a titanium concentration of 0.7 at % has been studied by the synchrotron radiation scattering method. Measurements have been performed both in the vicinity of the Brillouin zone center a ...

Maik Nauka/Interperiodica/Springer2015

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

Nicola Marzari, Giovanni Pizzi, Boris Kozinsky

We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite system are solved i ...

Elsevier Science Bv2014

Surface and bulk electronic structure of the strongly correlated system SmB6 and implications for a topological Kondo insulator

Jan Hugo Dil, Joël Mesot, Kazimierz Conder

Recent theoretical calculations and experimental results suggest that the strongly correlated material SmB6 may be a realization of a topological Kondo insulator. We have performed an angle-resolved photoemission spectroscopy study on SmB6 in order to eluc ...

Amer Physical Soc2013

Spin-orbital separation in the quasi-one-dimensional Mott insulator Sr2CuO3

Henrik Moodysson Rønnow, Martin Mourigal, Thorsten Schmitt, Jean-Sebastien Caux

When viewed as an elementary particle, the electron has spin and charge. When binding to the atomic nucleus, it also acquires an angular momentum quantum number corresponding to the quantized atomic orbital it occupies. Even if electrons in solids form ban ...

2012

Spectroscopic Studies on Iron-Chalcogenide Superconductors

Ping-Hui Lin

Superconductivity in F-doped LaFeAsO, Tc= 26 K was first reported by Kamihara et al in 2008. Following that, more iron-based superconductors, e.g., (Ba,K)Fe2As2, LiFeAs, and Fe1+yTe1-xSex were discovered. The new class of high Tc superconductors have attra ...

EPFL2011