666 citations · 1.6k across the 7 of their papers we have counts for
7 papers
Ab initio Description of Bond-Breaking in Large Electric Fields
Michael Ashton, Arpit Mishra, Joerg Neugebauer +1
Strong ( V/m) electric fields capable of inducing atomic bond-breaking represent a powerful tool for surface chemistry. However, their exact effects are difficult to predi…
Exact-exchange based quasiparticle energy calculations for the band gap, effective masses and deformation potentials of ScN
Abdallah Qteish, Patrick Rinke, Matthias Scheffler +1
The band gaps, longitudinal and transverse effective masses, and deformation potentials of ScN in the rock-salt structure have been calculated employing G0W0-quasiparticle calculat…
Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory
Patrick Rinke, Abdallah Qteish, Momme Winkelnkemper +3
We have studied the electronic structure of InN and GaN employing G0W0 calculations based on exact-exchange density-functional theory. For InN our approach predicts a gap of 0.7 eV…
Combining GW calculations with exact-exchange density-functional theory: An analysis of valence-band photoemission for compound semiconductors
Patrick Rinke, Abdallah Qteish, Joerg Neugebauer +2
We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applyi…
Theory of Doping and Defects in III-V Nitrides
Chris G. van de Walle, Catherine Stampfl, Joerg Neugebauer
Doping problems in GaN and in AlGaN alloys are addressed on the basis of state-of-the-art first-principles calculations. For n-type doping we find that nitrogen vacancies are too h…
Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics
Michel Bockstedte, Alexander Kley, Joerg Neugebauer +1
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package em…