Hubbard U through polaronic defect states

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Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

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

Time- and Angle-Resolved Photoelectron Spectroscopy of Solar Materials

Serhii Polishchuk

Natural foundations defining the manner in which a solid material interacts with optical radiation are primarily encoded in the material's momentum-dependent band structure and the microscopic details of the electron-lattice interactions. An access to this ...

EPFL2021

Visualizing the multifractal wave functions of a disordered two-dimensional electron gas

Klaus Kern

The wave functions of a disordered two-dimensional electron gas at the quantum-critical Anderson transition are predicted to exhibit multifractal scaling in their real space amplitude. We experimentally investigate the appearance of these characteristics i ...

AMER PHYSICAL SOC2021

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

Direct measurement of key exciton properties: Energy, dynamics, and spatial distribution of the wave function

Martin Wolf, Michele Puppin

Excitons, Coulomb-bound electron-hole pairs, are the fundamental excitations governing the optoelectronic properties of semiconductors. Although optical signatures of excitons have been studied extensively, experimental access to the excitonic wave functio ...

Wiley2021

Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization

Alfredo Pasquarello, Julia Anna Wiktor, Stefano Falletta

We study the nature of excess electrons in CsPbBr3 and identify several single and double polaronic states. We emphasize the importance of proper inclusion of the self-interaction corrections for the stability of small electron polarons in this material. W ...

AMER CHEMICAL SOC2020

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

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

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

Mahan excitons in room-temperature methylammonium lead bromide perovskites

László Forró, Majed Chergui, Ana Akrap, Endre Horvath, Tania Palmieri, Edoardo Baldini, Márton Kollár

In a seminal paper, Mahan predicted that excitonic bound states can still exist in a semiconductor at electron-hole densities above the insulator-to-metal Mott transition. However, no clear evidence for this exotic quasiparticle, dubbed Mahan exciton, exis ...

Nature Publishing Group2020

Terahertz surface modes and electron-phonon coupling on Bi2Se3(111)

Davide Campi

We present a combined experimental and theoretical study of the surface vibrational modes of the topological insulator Bi2Se3 with particular emphasis on the low-energy region below 10 meV that has been difficult to resolve experimentally. By applying inel ...

AMER PHYSICAL SOC2020

Computational Modeling of the Oxygen Evolution Reaction at Semiconductor-Water Interfaces: A Path Towards Breaking Linear Scaling Relationships

Patrick Gono

Photoelectrochemical water splitting is a promising source of clean, renewable fuel in the form of hydrogen. Despite extensive research endeavors, the widespread adoption of this technology is impeded due to suboptimal catalysts for the oxygen evolution re ...

EPFL2020

Can Dynamic Priority Be Pareto Improving?

Nikolaos Geroliminis, Raphael Ali Francis Lamotte

Traditional priority schemes reduce delays for some by increasing those of others. Yet, this might not be a necessity. Several works published over the last two decades have shown for a stylized set-up with homogeneous users that dynamic priority scheme ma ...

2020

Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

Nicola Marzari, Matteo Cococcioni, Iurii Timrov, Francesco Aquilante, Luca Binci

We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals and arising from the use of orthogonalized atomic orbitals as projectors for the Hubbard manifold. The de ...

AMER PHYSICAL SOC2020

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