Publications related to Density of states

Quantitative Analysis of Nanorough Hydrogenated Si(111) Surfaces through Vibrational Spectral Assignment by Periodic DFT Calculations br

Christophe Ballif, Stefaan De Wolf, Jakub Holovsky

In this work, we use periodic density functional theory(periodic DFT) to rigorously assign vibrational spectra measured on nanorough wet-processed hydrogenated Si(111) surfaces. We compare Si(111)-(1x1) surfaces etched by dilute HF and NH4F, featuring two ...

AMER CHEMICAL SOC2022

Formate as Anti-Oxidation Additives for Pb-Free FASnI(3) Perovskite Solar Cells

Jinhyun Kim, Jaeki Jeong, Jiyoun Seo, Jiwon Kim

Pb-free Sn-based perovskite solar cells (PSCs) have significant potential for application in photovoltaic devices because oftheir suitable bandgap, low exciton binding energy, high carrier mobility, and long diffusion length. However, their performance is ...

WILEY-V C H VERLAG GMBH2022

Imaging Nonradiative Point Defects Buried in Quantum Wells Using Cathodoluminescence

Nicolas Grandjean, Jean-François Carlin, Raphaël Butté, Duncan Thomas Lindsay Alexander, Wei Liu

Crystallographic point defects (PDs) can dramatically decrease the efficiency of optoelectronic semiconductor devices, many of which are based on quantum well (QW) heterostructures. However, spatially resolving individual nonradiative PDs buried in such QW ...

AMER CHEMICAL SOC2021

Proximity-Induced Novel Ferromagnetism Accompanied with Resolute Metallicity in NdNiO3 Heterostructure

Joël Mesot, Zoran Ristic, Marco Caputo, Zheng Wang, Anna Zakharova

Employing X-ray magnetic circular dichroism (XMCD), angle-resolved photoemission spectroscopy (ARPES), and momentum-resolved density fluctuation (MRDF) theory, the magnetic and electronic properties of ultrathin NdNiO3 (NNO) film in proximity to ferromagne ...

WILEY2021

Efficient implementation of atom-density representations

Michele Ceriotti, Till Junge, Guillaume André Jean Fraux, Félix Benedito Clément Musil, Michael John Willatt, Max David Veit, Alexander Jan Goscinski

Physically motivated and mathematically robust atom-centered representations of molecular structures are key to the success of modern atomistic machine learning. They lie at the foundation of a wide range of methods to predict the properties of both materi ...

2021

Impact of quantum-chemical metrics on the machine learning prediction of electron density

Ksenia Briling, Alberto Fabrizio

Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain a proper balance between the black-box nature of ML frameworks and the physics ...

AMER INST PHYSICS2021

Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW

Alfredo Pasquarello, Aleksei Tal, Wei Chen

We extend the quasiparticle self-consistent approach beyond the GW approximation by using a range separated vertex function. The developed approach yields band gaps, dielectric constants, and band positions with an accuracy similar to highest-level electro ...

2021

Profiling novel high-conductivity 2D semiconductors

Nicola Marzari, Marco Gibertini, Thibault Daniel Pierre Sohier

When complex mechanisms are involved, pinpointing high-performance materials within large databases is a major challenge in materials discovery. We focus here on phonon-limited conductivities, and study 2D semiconductors doped by field effects. Using state ...

IOP PUBLISHING LTD2021

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Density of states

Rotation measure and synchrotron emission signatures in simulations of magnetized galactic discs

Quantitative Analysis of Nanorough Hydrogenated Si(111) Surfaces through Vibrational Spectral Assignment by Periodic DFT Calculations br

Formate as Anti-Oxidation Additives for Pb-Free FASnI(3) Perovskite Solar Cells

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

Imaging Nonradiative Point Defects Buried in Quantum Wells Using Cathodoluminescence

Proximity-Induced Novel Ferromagnetism Accompanied with Resolute Metallicity in NdNiO3 Heterostructure

Efficient implementation of atom-density representations

Impact of quantum-chemical metrics on the machine learning prediction of electron density

Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW

Profiling novel high-conductivity 2D semiconductors

Graph Chatbot

Chat with Graph Search

Rotation measure and synchrotron emission signatures in simulations of magnetized galactic discs

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

Formate as Anti-Oxidation Additives for Pb-Free FASnI(3) Perovskite Solar Cells

Impact of quantum-chemical metrics on the machine learning prediction of electron density

Profiling novel high-conductivity 2D semiconductors

Imaging Nonradiative Point Defects Buried in Quantum Wells Using Cathodoluminescence

Quantitative Analysis of Nanorough Hydrogenated Si(111) Surfaces through Vibrational Spectral Assignment by Periodic DFT Calculations br

Proximity-Induced Novel Ferromagnetism Accompanied with Resolute Metallicity in NdNiO3 Heterostructure

Efficient implementation of atom-density representations

Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW