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A comparison of atomistic and continuum theoretical approaches to determine electronic properties of GaN/AlN quantum dots
Oliver Marquardt, Daniel Mourad, Stefan Schulz +3
In this work we present a comparison of multiband k.p-models, the effective bond-orbital approach, and an empirical tight-binding model to calculate the electronic structure for th…
Ab-initio simulation and experimental validation of beta-titanium alloys
D. Raabe, B. Sander, M. Friak +2
In this progress report we present a new approach to the ab-initio guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical simulation metho…
Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN
Patrick Rinke, Momme Winkelnkemper, Abdallah Qteish +3
We have derived consistent sets of band parameters (band gaps, crystal field-splittings, band gap deformation potentials, effective masses, Luttinger and EP parameters) for AlN, Ga…
Energy Dependent Contrast in Atomic-Scale Spin-Polarized Scanning Tunneling Microscopy ofMn3N2(010): Experiment and First-Principles Theory
Rong Yang, Haiqiang Yang, Arthur R. Smith +2
The technique of spin-polarized scanning tunneling microscopy is investigated for its use in determining fine details of surface magnetic structure down to the atomic scale. As a m…
Role of semicore states in the electronic structure of group-III nitrides: An exact exchange study
A. Qteish, A. I. Al-Sharif, M. Fuchs +3
The bandstructure of the zinc-blende phase of AlN, GaN, InN is calculated employing the exact-exchange (EXX) Kohn-Sham density-functional theory and a pseudopotential plane-wave ap…
Point defects on III-V semiconductor surfaces
G. Schwarz, J. Neugebauer, M. Scheffler
The basic properties of point defects (atomic geometry, the position of charge-transfer levels, and formation energies) on the (110) surface of GaAs, GaP, and InP have been calcula…