312 citations · 343 across the 5 of their papers we have counts for
5 papers
Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: a validation of the ACBN0 functional
Priya Gopal, Marco Fornari, Stefano Curtarolo +3
We study the physical properties of Zn (=O, S, Se, Te) and Cd (=O, S, Se, Te) in the zinc-blende, rock-salt, and wurtzite structures using the recently developed fully…
Formation and properties of astrophysical carbonaceous dust. I: ab-initio calculations of the configuration and binding energies of small carbon clusters
Christopher Mauney, Marco Buongiorno Nardelli, Davide Lazzati
The binding energies of n < 100 carbon clusters are calculated using the ab-initio density functional theory code Quantum Espresso. Carbon cluster geometries are determined using s…
High-Throughput Computational Screening of thermal conductivity, Debye temperature and Grüneisen parameter using a quasi-harmonic Debye Model
Cormac Toher, Jose J. Plata, Ohad Levy +4
The quasi-harmonic Debye approximation has been implemented within the AFLOW and Materials Project frameworks for high-throughput computational science (Automatic Gibbs Library, AG…
Reformulation of DFT+U as a pseudo-hybrid Hubbard density functional
Luis A. Agapito, Stefano Curtarolo, Marco Buongiorno Nardelli
The accurate prediction of the electronic properties of materials at a low computational expense is a necessary conditions for the development of effective high-throughput quantum-…
Influence of Carrier-Carrier Scattering on Electron Transport in Monolayer Graphene
X. Li, E. A. Barry, J. M. Zavada +2
The influence of electron-electron scattering on the distribution function and transport characteristics of intrinsic monolayer graphene is investigated via an ensemble Monte Carlo…