Publications related to Li-related defects in ZnO : hybrid functional calculations

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov, Eric Macke

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

Extremely Red Galaxies at z=5-9 with MIRI and NIRSpec: Dusty Galaxies or Obscured Active Galactic Nuclei?

Michaela Hirschmann

We study a new population of extremely red objects (EROs) recently discovered by the James Webb Space Telescope (JWST) based on their NIRCam colors F277W - F444W > 1.5 mag. We find 37 EROs in the Cosmic Evolution Early Release Science Survey (CEERS) field ...

Iop Publishing Ltd2024

Analysis of accretion disc structure and stability using open code for vertical structure

Pascale Jablonka

Detailed chemical abundances of very metal-poor (VMP; [Fe/H] < -2) stars are important for better understanding the first stars, early star formation, and chemical enrichment of galaxies. Big on-going and coming high-resolution spectroscopic surveys provid ...

OXFORD UNIV PRESS2023

The formation of the faintest galaxies in cosmological simulations: from the impact of primordial magnetic fields to the metal enrichment of present day dwarfs by first stars

Mahsa Sanati

In the theory of the bottom-up assembly of cosmic structures, one of the main challenges is to connect the smallest, most inconspicuous galaxies we observe today to the building blocks of more massive galaxies such as our own, the Milky Way. Do these so-ca ...

EPFL2023

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

Murunskite - a new class of functional material

Davor Tolj

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

EPFL2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

The extended stellar halo' of the Ursa Minor dwarf galaxy

Pascale Jablonka

Stellar candidates in the Ursa Minor (UMi) dwarf galaxy have been found using a new Bayesian algorithm applied to Gaia EDR3 data. Five of these targets are located in the extreme outskirts of UMi, from similar to 5 to 12 elliptical half-light radii (r h), ...

OXFORD UNIV PRESS2023

A model for the infrared-radio correlation of main sequence galaxies at gigahertz frequencies and its variation with redshift and stellar mass

Jennifer Waltraud Schober, Mark Thomas Sargent

Context. The infrared-radio correlation (IRRC) of star-forming galaxies can be used to estimate their star formation rate (SFR) based on the radio continuum luminosity at MHz-GHz frequencies. For its practical application in future deep radio surveys, it i ...

Edp Sciences S A2023

COSMOS-Web: An Overview of the JWST Cosmic Origins Survey

Richard Massey, Michaela Hirschmann

We present the survey design, implementation, and outlook for COSMOS-Web, a 255 hr treasury program conducted by the James Webb Space Telescope in its first cycle of observations. COSMOS-Web is a contiguous 0.54 deg² NIRCam imaging survey in four filters ( ...

IOP Publishing Ltd2023

How much metal did the first stars provide to the ultra-faint dwarfs?

Yves Revaz, Pascale Jablonka, Mahsa Sanati

Numerical simulations of dwarf galaxies have so far failed to reproduce the observed metallicity-luminosity relation, down to the regime of ultra-faint dwarfs (UFDs). We address this issue by exploring how the first generations of metal-free stars (Pop III ...

EDP SCIENCES S A2023

Zinc carboxylate optimization strategy for extending Al-air battery system's lifetime

Thi Ha My Pham, Andreas Züttel, Liping Zhong, Manhui Wei

Although Al-air batteries are expected to be the candidates for energy conversion systems in renewable energy market due to the higher energy density, richer reserves, and lighter mass of Al metal, the anode self-discharge is seen as a notorious issue that ...

ELSEVIER SCI LTD2023

CEERS Key Paper. VII. JWST/MIRI Reveals a Faint Population of Galaxies at Cosmic Noon Unseen by Spitzer

Michaela Hirschmann

The Cosmic Evolution Early Release Science program observed the Extended Groth Strip (EGS) with the Mid-Infrared Instrument (MIRI) on the James Webb Space Telescope (JWST) in 2022. In this paper, we discuss the four MIRI pointings that observed with longer ...

Iop Publishing Ltd2023

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Luca Binci

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

EPFL2023

Many-Body Self-Interaction and Polarons

Alfredo Pasquarello, Stefano Falletta

We address the many-body self-interaction in relation to polarons in density functional theory. Our study provides (i) a unified theoretical framework encompassing many-body and one-body forms of self-interaction and (ii) an efficient semilocal scheme for ...

2022

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Iurii Timrov

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...

AMER CHEMICAL SOC2022

Stoichiometry modulates the optoelectronic functionality of Zinc Phosphide (Zn3-xP2+x)

Anna Fontcuberta i Morral, Elias Zsolt Stutz, Jean-Baptiste Leran, Mahdi Zamani, Maria Chiara Spadaro, Simon Robert Escobar Steinvall, Santhanu Panikar Ramanandan, Rajrupa Paul, Diego Armando Sandoval Salaiza, Mirjana Dimitrievska, Mischa Samuel Flór

Predictive synthesis–structure–property relationships are at the core of materials design for novel applications. In this regard, correlations between the compositional stoichiometry variations and functional properties are essential for enhancing the perf ...

2022

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Anne-Clémence Corminboeuf, Veronika Juraskova, Rubén Laplaza Solanas, Frédéric Célerse

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Intrinsic Polarization Super Junctions: Design of Single and Multichannel GaN Structures

Elison de Nazareth Matioli, Catherine Erine, Luca Nela, Amirmohammad Miran Zadeh

Super junctions (SJs) have enabled unprecedented performance in Silicon power devices, which could be further improved by applying this concept to wide bandgap semiconductors like gallium nitride (GaN). Currently, polarization super junctions (PSJs) are th ...

2022

Polarons free from many-body self-interaction in density functional theory

Alfredo Pasquarello, Stefano Falletta

We develop a unified theoretical framework encompassing one-body and many-body forms of self-interaction. We find an analytic expression for both the one-body and the many-body self-interaction energies, and quantitatively connect the two expressions throu ...

2022