14 citations · 14 across the 1 of their papers we have counts for
3 papers
Ab initio based empirical potential applied to tungsten at high pressure
Robert C. Ehemann, Jeremy W. Nicklas, Hyoungki Park +1
Density-functional theory forces, stresses and energies comprise a database from which the optimal parameters of a spline-based empirical potential combining Stillinger-Weber and m…
Band offsets of semiconductor heterostructures: a hybrid density functional study
Amita Wadehra, Jeremy W. Nicklas, John W. Wilkins
We demonstrate the accuracy of the hybrid functional HSE06 for computing band offsets of semiconductor alloy heterostructures. The highlight of this study is the computation of con…
Accurate Ab-initio Predictions of III-V Direct-Indirect Band Gap Crossovers
Jeremy W. Nicklas, John W. Wilkins
We report the compositional dependence of the electronic band structure for a range of III-V alloys. Density functional theory with the PBE functional is insufficient to mimic the…