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Spin-orbit coupling effects in the band structure of surface alloys

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We develop a computationally efficient scheme to accurately determine finite-temperature band gaps for metal halide perovskites belonging to the class ABX(3) (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I). First, an initial estimate of the band gap is ...

NATURE PORTFOLIO2022

This thesis is a detailed description of three experimental investigations on aqueous interfaces. All projects made use of the microjet technology or the more recently developed flat-jet technique which enables the implementation of liquid water in vacuum ...

EPFL2022

Spectral properties of extended systems from Koopmans-compliant functionals

Riccardo De Gennaro

Electronic-structure simulations have been impacting the study of materials properties thanks to the simplicity of density-functional theory, a method that gives access to the ground state of the system. Although very important, ground-state properties rep ...

EPFL2022

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

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Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically ...

AMER CHEMICAL SOC2022

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

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

The quasiparticle spectra of atomically thin semiconducting transition metal dichalcogenides (TMDCs) and their response to an ultrafast optical excitation critically depend on interactions with the underlying substrate. Here, we present a comparative time- ...

ELSEVIER2021

Weakness of Correlation Effect Manifestation in BaNi2As2: An ARPES and LDA plus DMFT Study

Timur Kim

The electronic spectral function of BaNi2As2 is investigated using both angle-resolved photoemission spectroscopy (ARPES) and a combined computational scheme of local density approximation and dynamical mean-field theory (LDA + DMFT). In contrast to the we ...

AMER CHEMICAL SOC2021

Electronic Structure of Water from Koopmans-Compliant Functionals

Alfredo Pasquarello, Nicola Marzari, Nicola Colonna, Wei Chen, Ngoc Linh Nguyen

Obtaining a precise theoretical description of the spectral properties of liquid water poses challenges for both molecular dynamics (MD) and electronic structure methods. The lower computational cost of the Koopmans-compliant functionals with respect to Gr ...

2021

Intrinsic luminescence blinking from plasmonic nanojunctions

Tobias Kippenberg, Christophe Marcel Georges Galland, Giulia Tagliabue, Magalí Alejandra Lingenfelder, Sachin Suresh Verlekar, Wen Chen, Karla Banjac, Aqeel Ahmed, Philippe Andreas Rölli

Plasmonic nanojunctions, consisting of adjacent metal structures with nanometre gaps, can support localised plasmon resonances that boost light matter interactions and concentrate electromagnetic fields at the nanoscale. In this regime, the optical respons ...

2021