Accurate band gaps of extended systems via efficient vertex corrections in GW

À propos
Confidentialité
Mentions légales

Graph Chatbot

Publications associées (32)

Synthesis and Characterization of Functionalized Spacer Cations for the Incorporation in Layered Perovskites

Simon Nussbaum

Layered hybrid organic-inorganic perovskite (LHOIP) materials are an emerging class of semiconductors endorsed as a more stable alternative compared to the more widely investigated 3D hybrid organic-inorganic halide perovskites (HOIP). Consisting of altern ...

EPFL2023

Electronic Coupling of Metal-to-Insulator Transitions in Nickelate-Based Heterostructures

Jean-Marc Triscone, Duncan Thomas Lindsay Alexander, Bernat Mundet

In rare earth nickelates, the metal-to-insulator transition observed as a function of temperature can be described using an electronic and a structural order parameter. The electronic one is linked to the electronic disproportionation observed below the tr ...

WILEY2023

Nanoscale Growth Initiation as a Pathway to Improve the Earth-Abundant Absorber Zinc Phosphide

Anna Fontcuberta i Morral, Elias Zsolt Stutz, Jean-Baptiste Leran, Mahdi Zamani, Simon Robert Escobar Steinvall, Rajrupa Paul, Mirjana Dimitrievska

Growth approaches that limit the interface area between layers to nanoscale regions are emerging as a promising pathway to limit the interface defect formation due to mismatching lattice parameters or thermal expansion coefficient. Interfacial defect mitig ...

AMER CHEMICAL SOC2022

Phase transition of layer-stacked borophene under pressure

Oleg Yazyev, Quansheng Wu, Xiao Dong

The 8-Pmmn borophene, a boron analog of graphene, hosts tilted and anisotropic massless Dirac fermion quasiparticles owing to the presence of a distorted graphenelike sublattice. First-principles calculations show that stacked 8-Pmmn borophene is transform ...

AMER PHYSICAL SOC2022

Single-Walled Black Phosphorus Nanotube as a NO(2 )Gas Sensor

Pengfei Ou, Xiao Zhou, Cheng Chen

An ab initio density functional theory study on the candidacy of single-walled black phosphorus nanotubes (BPNTs) towards sensing several common toxic gas molecules (NH3, CO, NO, NO2, and SO2) was conducted. Various adsorption characteristics, including th ...

ELSEVIER2022

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

Koopmans Spectral Functionals in Periodic Boundary Conditions

Nicola Marzari, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott

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

Spinor GW /Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Oleg Yazyev, Manish Jain

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density- ...

AMER PHYSICAL SOC2022

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

Anne-Clémence Corminboeuf, Alberto Fabrizio, Puck Elisabeth van Gerwen, Sergio Vela Llausi, Simone Gallarati, Rubén Laplaza Solanas

The automated construction of datasets has become increasingly relevant in computational chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down strategies for the curation of organometallic complexes libraries, the fi ...

ROYAL SOC CHEMISTRY2022

One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions

Alfredo Pasquarello, Stefano Falletta, Jing Yang

We present an efficient procedure for constructing nonempirical hybrid functionals to accurately predict band gaps of extended systems. We determine mixing parameters by enforcing the generalized Koopmans’ condition on localized electron states, which are ...

2022

Single molecule fluorescence and phosphorescence studies using a scanning tunneling microscope

Abhishek Grewal

This thesis investigates novel single-molecule luminescence phenomena at their inherent, sub-molecular length scale. The microscopic understanding of luminescence processes will be crucial for the continued improvement of organic optoelectronic and semicon ...

EPFL2022

Anti-Jahn-Teller effect induced ultrafast insulator to metal transition in perovskite BaBiO3

Changpeng Lin, Ben Xu

The Jahn-Teller (JT) effect involves the ions M with a degenerate electronic state distorting the corner-sharing MO6 octahedra to lift the degeneracy, inducing strong coupling of electrons to lattice, and mediating the exotic properties in perovskite oxide ...

NATURE PORTFOLIO2022

Page 2 sur 2