17 citations · 17 across the 1 of their papers we have counts for
4 papers
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…