688 citations · 7.1k across the 80 of their papers we have counts for
3 papers · 1 filter
Prediction of new thermodynamically stable aluminum oxides
Yue Liu, Artem R. Oganov, Shengnan Wang +3
Recently, it has been shown that under pressure, unexpected and counterintuitive chemical compounds become stable. Laser shock experiments (A. Rode, unpublished) on alumina (Al2O3)…
The formation of the positive, fixed charge at c-Si(111)/a-SiN:H interfaces
L. E. Hintzsche, C. M. Fang, M. Marsman +3
Modern electronic devices are unthinkable without the well-controlled formation of interfaces at heterostructures. These often involve at least one amorphous material. Modeling suc…
Convergence of many-body wavefunction expansions using a plane wave basis: from the homogeneous electron gas to the solid state
James J. Shepherd, Andreas Grüneis, George H. Booth +2
Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete basis set (CBS) limit in method…