17 citations · 17 across the 3 of their papers we have counts for
12 papers · 1 filter
Automated coordination corrected enthalpies with AFLOW-CCE
R. Friedrich, M. Esters, C. Oses +6
The computational design of materials with ionic bonds poses a critical challenge to thermodynamic modeling since density functional theory yields inaccurate predictions of their f…
The AFLOW Library of Crystallographic Prototypes: Part 3
David Hicks, Michael J. Mehl, Marco Esters +5
The AFLOW Library of Crystallographic Prototypes has been extended to include a total of 1,100 common crystal structural prototypes (510 new ones with Part 3), comprising all of th…
The Tin Pest Problem as a Test of Density Functionals Using High-Throughput Calculations
Michael J. Mehl, Mateo Ronquillo, David Hicks +7
At ambient pressure tin transforms from its ground-state semi-metal -Sn (diamond structure) phase to the compact metallic -Sn phase at 13C (286K). There may be a furt…
AFLOW-XtalFinder: a reliable choice to identify crystalline prototypes
David Hicks, Cormac Toher, Denise C. Ford +5
The accelerated growth rate of repository entries in crystallographic databases makes it arduous to identify and classify their prototype structures. The open-source AFLOW-XtalFind…
Parametrically Constrained Geometry Relaxations for High-Throughput Materials Science
Maja-Olivia Lenz, Thomas A. R. Purcell, David Hicks +3
Reducing parameter spaces via exploiting symmetries has greatly accelerated and increased the quality of electronic-structure calculations. Unfortunately, many of the traditional m…
Unavoidable disorder and entropy in multi-component systems
Cormac Toher, Corey Oses, David Hicks +1
The need for improved functionalities is driving the search for more complicated multi-component materials. Despite the factorially increasing composition space, ordered compounds…