517 citations · 952 across the 16 of their papers we have counts for
7 papers · 1 filter
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…
Electronic Properties of Lithiated SnO-based Anode Materials
Dominik Bauer, Teute Bunjaku, Andreas Pedersen +1
In this paper we use an ab-initio quantum transport approach to study the electron current flowing through lithiated SnO anodes for potential applications in Li-ion batteries. By i…
Diffusion Mechanisms in LiCoO -- A Computational Study
Teutë Bunjaku, Andreas Pedersen, Mathieu Luisier
An atomistic study of the order-effect occurring in LiCoO at is presented and an explanation for the computationally and experimentally observed dip in the Li d…
The reversible lithiation of SnO: a three-phase process
Andreas Pedersen, Petr A. Khomyakov, Mathieu Luisier
A high reversible capacity is a key feature for any rechargeable battery. In the lithium-ion battery technology, tin-oxide anodes do fulfill this requirement, but a fast loss of ca…
Bowl breakout, escaping the positive region when searching for saddle points
Andreas Pedersen, Mathieu Luiser
We present a scheme improving the minimum-mode following method for finding first order saddle points by confining the displacements of atoms to the subset of those subject to the…
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…