76 citations · 252 across the 10 of their papers we have counts for
10 papers
AFLOW-CCE for the thermodynamics of ionic materials
Rico Friedrich, Stefano Curtarolo
Accurate thermodynamic stability predictions enable data-driven computational materials design. Standard density functional theory (DFT) approximations have limited accuracy with a…
Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation
Tom Barnowsky, Stefano Curtarolo, Arkady V. Krasheninnikov +2
Controlling the magnetic state of two-dimensional (2D) materials is crucial for spintronic applications. By employing data-mining and autonomous density functional theory calculati…
A New Group of Two-Dimensional Non-van der Waals Materials with Ultra Low Exfoliation Energies
Tom Barnowsky, Arkady V. Krasheninnikov, Rico Friedrich
The exfoliation energy - quantifying the energy required to extract a two-dimensional (2D) sheet from the surface of a bulk material - is a key parameter determining the synthesiza…
aflow++: a C++ framework for autonomous materials design
C. Oses, M. Esters, D. Hicks +17
The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades,…
aflow.org: A Web Ecosystem of Databases, Software and Tools
Marco Esters, Corey Oses, Simon Divilov +10
To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools…
Data-driven quest for two-dimensional non-van der Waals materials
Rico Friedrich, Mahdi Ghorbani-Asl, Stefano Curtarolo +1
Two-dimensional (2D) materials are frequently associated with the sheets which form bulk layered compounds bonded by van der Waals (vdW) forces. The anisotropy and weak interaction…
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 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…
Coordination corrected ab initio formation enthalpies
Rico Friedrich, Demet Usanmaz, Corey Oses +5
The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density func…
Spinodal superlattices of topological insulators
Demet Usanmaz, Pinku Nath, Cormac Toher +5
Spinodal decomposition is proposed for stabilizing self-assembled interfaces between topological insulators (TIs) by combining layers of iso-structural and iso-valent TlBi ($X…