Publication

Bulk Electronic Structure of Superconducting LaRu2P2 Single Crystals Measured by Soft-X-Ray Angle-Resolved Photoemission Spectroscopy

Publications associées (32)

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

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

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Nicola Marzari, Matteo Cococcioni, Iurii Timrov, Andrea Floris

Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e- ...

AMER PHYSICAL SOC2021

Nonempirical hybrid functionals for advanced electronic-structure calculations

Thomas Bischoff

Electronic-structure calculations based on hybrid functionals have emerged as a standard technique used in physics, chemistry, and material science. Despite this success, hybrid functionals have the drawback of containing undetermined parameters. To overc ...

EPFL2021

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Iurii Timrov

Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, densit ...

2021

Decoupling of lattice and orbital degrees of freedom in an iron-pnictide superconductor

László Forró, Qian Wang, Johan Juul Chang, Sergiy Katrych

The interplay between structural and electronic phases in iron-based superconductors is a central theme in the search for the superconducting pairing mechanism. While electronic nematicity is competing with superconductivity, the effect of purely structura ...

AMER PHYSICAL SOC2021

Tunneling processes through magnetic impurities on superconducting surfaces: Yu-Shiba-Rusinov states and the Josephson effect

Haonan Huang

Magnetic impurities generate a wealth of phenomena on surfaces. On metals, conducting electrons screen the magnetic moment giving rise to the Kondo effect. On superconductors, the Yu-Shiba-Rusinov (YSR) states emerge inside the superconducting gap due to t ...

EPFL2021

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

Edoardo Martino

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

Superconducting properties of MoTe2 from ab initio anisotropic Migdal-Eliashberg theory

Feliciano Giustino, Samuel Poncé

Molybdenum ditelluride (MoTe2) is attracting considerable interest since it is the archetypal type-II Weyl semimetal and a candidate for topological superconductivity. We investigate the superconducting phase diagram of two MoTe2 polymorphs using the ab in ...

AMER PHYSICAL SOC2020

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

Helmuth Berger, Marco Grioni, Daniela Pacilè, Alberto Crepaldi

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

Manipulating topological spin textures in multiferroic and polar materials

Jan Hugo Dil

The possibility to manipulate spin textures is of central importance for their utilisation in functional materials. Here it will be shown how the resulting changes in the spin texture of the electronic structure can directly be imaged by spin- and angle-re ...

SPIE2020

The ONETEP linear-scaling density functional theory program

Edward Baxter Linscott

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spa ...

AMER INST PHYSICS2020