From the 1 of 9 linked papers with an AI index.
29.3k citations · 29.5k across the 9 of their papers we have counts for
9 papers
Adatom and nanoparticle dynamics on single-atom catalyst substrates
Matteo Farnesi Camellone, Filip Dvořák, Mykhailo Vorokhta +7
Single-atom catalysts represent an essential and ever-growing family of heterogeneous catalysts. Recent studies indicate that besides the valuable catalytic properties provided by…
Self- texturizing electronic-properties in a 2-dimensional GdAu2 layer on Au(111): the role of out-of-plane atomic displacement
Alexander Correa, Matteo Farnesi Camellone, Ana Barragan +5
Here, we show that the electronic properties of a surface-supported 2-dimensional (2D) layer structure can be self-texturized at the nanoscale. The local electronic properties are…
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini +30
Quantum ESPRESSO is an open‑source software suite for performing density‑functional theory calculations of electronic structure and materials properties using plane‑wave and pseudo…
Electron localization in pure and defective ceria by a unified LDA+U approach
Stefano Fabris, Stefano de Gironcoli, Stefano Baroni
The electronic and structural properties of pure and defective cerium oxide are investigated using a unified LDA+U approach which allows to treat the different valence states of Ce…
A Stabilization Mechanism of Zirconia Based on Oxygen Vacancies Only
Stefano Fabris, Anthony T. Paxton, Michael W. Finnis
The microscopic mechanism leading to stabilization of cubic and tetragonal forms of zirconia (ZrO) is analyzed by means of a self-consistent tight-binding model. Using this mod…
The Sigma 13 (10-14) twin in alpha-Al2O3: A model for a general grain boundary
Stefano Fabris, Christian Elsaesser
The atomistic structure and energetics of the Sigma 13 (10-14)[1-210] symmetrical tilt grain boundary in alpha-Al2O3 are studied by first-principles calculations based on the local…