462 citations · 1.1k across the 12 of their papers we have counts for
12 papers
Adsorption and desorption of hydrogen at nonpolar GaN(1-100) surfaces: Kinetics and impact on surface vibrational and electronic properties
L. Lymperakis, J. Neugebauer, M. Himmerlich +4
The adsorption of hydrogen at nonpolar GaN(1-100) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combin…
Low temperature features in the heat capacity of unary metals and intermetallics for the example of bulk aluminum and AlSc
Ankit Gupta, Bengü Tas Kavakbasi, Biswanath Dutta +6
We explore the competition and coupling of vibrational and electronic contributions to the heat capacity of Al and AlSc at temperatures below 50 K combining experimental calori…
Non-linear elastic effects in phase field crystal and amplitude equations: Comparison to ab initio simulations of bcc metals and graphene
C. Hüter, M. Friák, M. Weikamp +4
We investigate non-linear elastic deformations in the phase field crystal model and derived amplitude equations formulations. Two sources of non-linearity are found, one of them ba…
Structural stability and thermodynamics of CrN magnetic phases from ab initio and experiment
Liangcai Zhou, David Holec, Matthias Bartosik +4
The dynamical and thermodynamic phase stabilities of the stoichiometric compound CrN including different structural and magnetic configurations are comprehensively investigated usi…
Phase field modelling of grain boundary premelting using obstacle potentials
V. Sai Pavan Kumar Bhogireddy, C. Hüter, J. Neugebauer +3
We investigate the multi-order parameter phase field model of Steinbach and Pezzolla [I. Steinbach, F. Pezzolla, A generalized field method for multiphase transformations using int…
The influence of short range forces on melting along grain boundaries
C. Hüter, F. Twiste, R. Spatschek +2
We investigate a model which couples diffusional melting and nanoscale structural forces via a combined nano-mesoscale description. Specifically, we obtain analytic and numerical s…
Trends in the elastic response of binary early transition metal nitrides
David Holec, Martin Friák, Jörg Neugebauer +1
Motivated by an increasing demand for coherent data that can be used for selecting materials with properties tailored for specific application requirements, we studied elastic resp…
Gallium adsorption on (0001) GaN surfaces
C. Adelmann, J. Brault, G. Mula +3
We study the adsorption behavior of Ga on (0001) GaN surfaces combining experimental specular reflection high-energy electron diffraction with theoretical investigations in the fra…
Symmetric Versus Nonsymmetric Structure of the Phosphorus Vacancy on InP(110)
Ph. Ebert, K. Urban, L. Aballe +5
The atomic and electronic structure of positively charged P vacancies on InP(110) surfaces is determined by combining scanning tunneling microscopy, photoelectron spectroscopy, and…
Adatom Diffusion at GaN (0001) and (000bar1) Surfaces
T. Zywietz, J. Neugebauer, M. Scheffler
The diffusion of Ga and N adatoms has been studied for the technologically relevant wurtzite (000bar1) and (0001) surfaces employing density-functional theory. Our calculations rev…
Electronic and structural properties of vacancies on and below the GaP(110) surface
G. Schwarz, A. Kley, J. Neugebauer +1
We have performed total-energy density-functional calculations using first-principles pseudopotentials to determine the atomic and electronic structure of neutral surface and subsu…
Role of defects and impurities in doping of GaN
J. Neugebauer, C. G. Van de Walle
We have calculated formation energies and position of the defect levels for all native defects and for a variety of donor and acceptor impurities employing first-principles total-e…