Publications related to Finite-size corrections of defect energy levels involving ionic polarization

Automated all-functionals infrared and Raman spectra

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

Hydrogen-induced tunable remanent polarization in a perovskite nickelate

Michele Kotiuga

Materials with field-tunable polarization are of broad interest to condensed matter sciences and solid-state device technologies. Here, using hydrogen (H) donor doping, we modify the room temperature metallic phase of a perovskite nickelate NdNiO3 into an ...

Nature Portfolio2024

Instabilities in Elastic and Magneto-Elastic Beams and Shells: from Shell Buckling to the Design of a Programmable Braille Reader

Arefeh Abbasi

In this thesis, we conduct a comprehensive investigation into structural instabilities of both elastic and magneto-elastic beams and shells, resulting in a creative proposal to design a programmable braille reader. Methodologically, we combine numerical si ...

EPFL2024

On the Validity of Consensus

Rachid Guerraoui, Jovan Komatovic, Manuel José Ribeiro Vidigueira, Pierre Philippe Civit, Seth Gilbert

The Byzantine consensus problem involves.. processes, out of which t < n could be faulty and behave arbitrarily. Three properties characterize consensus: (1) termination, requiring correct (nonfaulty) processes to eventually reach a decision, (2) agreement ...

Assoc Computing Machinery2023

From defect to effect: controlling electronic transport in chevron graphene nanoribbons

Oleg Yazyev, Kristians Cernevics

While bottom-up synthesis allows for precise control over the properties of graphene nanoribbons (GNRs), the use of certain precursor molecules can result in edge defects, such as missing benzene rings that resemble a 'bite'. We investigate the adverse eff ...

IOP Publishing Ltd2023

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

Self-Interaction and Polarons in Density Functional Theory

Stefano Falletta

The electron self-interaction is a long-standing problem in density functional theory and is particularly critical in the description of polarons. Polarons are quasiparticles involving charge localization coupled with self-induced lattice distortions. Sinc ...

EPFL2023

Thermal Conditions in Indoor Environments: Exploring the Reasoning behind Standard-Based Recommendations

Dolaana Khovalyg

Professionals in the building design and operation fields typically look at standards and guidelines as a reliable source of information and guidance with regard to procedural, contractual, and legal scope and requirements that are relevant to accountabili ...

2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Giovanni Borghi, Ngoc Linh Nguyen, Riccardo De Gennaro, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

Foldable Hole-Transporting Materials for Merging Electronic States between Defective and Perfect Perovskite Sites

Mohammad Khaja Nazeeruddin, Paul Joseph Dyson, Jianxing Xia, Kasparas Rakstys, Yi Zhang, Hiroyuki Kanda, Keith Gregory Brooks, Ruiyuan Hu, Qurat Ul Ain

Defective and perfect sites naturally exist within electronic semiconductors, and considerable efforts to reduce defects to improve the performance of electronic devices, especially in hybrid organic-inorganic perovskites (ABX(3)), are undertaken. Herein, ...

Wiley-V C H Verlag Gmbh2023