324 citations · 816 across the 4 of their papers we have counts for
4 papers
Charge state of the O molecule during silicon oxidation through hybrid functional calculations
Audrius Alkauskas, Peter Broqvist, Alfredo Pasquarello
We study the charge state of the diffusing O molecule during silicon oxidation through hybrid functional calculations. We calculate charge transition levels of O in bulk Si…
Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density Functional Calculations
Audrius Alkauskas, Peter Broqvist, Fabien Devynck +1
Band offsets at semiconductor-oxide interfaces are determined through a scheme based on hybrid density functionals, which incorporate a fraction of Hartree-Fock exchange. For e…
Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem
Audrius Alkauskas, Peter Broqvist, Alfredo Pasquarello
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter s…
Effect of Metal Element in Catalytic Growth of Carbon Nanotubes
Oleg V. Yazyev, Alfredo Pasquarello
Using first principles calculations, we model the chemical vapor deposition (CVD) growth of carbon nanotubes (CNT) on nanoparticles of late transition (Ni, Pd, Pt) and coinage (Cu,…