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Lifetime of skyrmions in discrete systems with infinitesimal lattice constant
M. N. Potkina, I. S. Lobanov, H. Jónsson +1
Topological protection of chiral magnetic structures is investigated by taking a two-dimensional magnetic skyrmion as an example. The skyrmion lifetime is calculated based on harmo…
Assessment of the Accuracy of Density Functionals for Calculating Oxygen Reduction Reaction on Nitrogen Doped Graphene
Björn Kirchhoff, Aleksei Ivanov, Egill Skúlason +3
Experimental studies of the oxygen reduction reaction (ORR) at nitrogen doped graphene electrodes have reported a remarkably low overpotential, on the order of 0.5 V, similar to Pt…
Atomic and electronic structures of a vacancy in amorphous silicon
Andreas Pedersen, Laurent Pizzagalli, Hannes Jonsson
Locally, the atomic structure in well annealed amorphous silicon appears similar to that of crystalline silicon. We address here the question whether a point defect, specifically a…
Theory and applications of generalized Pipek--Mezey Wannier functions
Elvar Ö. Jónsson, Susi Lehtola, Martti Puska +1
The theory for the generation of Wannier functions within the generalized Pipek--Mezey approach [Lehtola, S.; Jónsson, H. J. Chem. Theory Comput. 2014, 10, 642] is presented and an…
Global transition path search for dislocation formation in Ge on Si(001)
Emile Maras, Oleg Trushin, Alexander Stukowski +2
Global optimization of transition paths in complex atomic scale systems is addressed in the context of misfit dislocation formation in a strained Ge film on Si(001). Such paths con…
Minimum energy path for the nucleation of misfit dislocations in Ge/Si(001) heteroepitaxy
Oleg Trushin, Emile Maras, Alexander Stukowski +4
A possible mechanism for the formation of a 90° misfit dislocation at the Ge/Si(001) interface through homogeneous nucleation is identified from atomic scale calculations where a m…
Improved initial guess for minimum energy path calculations
Søren Smidstrup, Andreas Pedersen, Kurt Stokbro +1
A method is presented for generating a good initial guess of a transition path between given initial and final states of a system without evaluation of the energy. An objective fun…