Erik Holmström

Efficient Spin Injection Through Exchange Coupling at Organic Semiconductor/Ferromagnet Heterojunctions

The schematic visualization of the Alq(3) molecule on the Fe substrate with the optimized geometry at lowest total energy. When the Alq(3) molecule is relaxed on the surface, only two of the wings are lying down on the Fe surface, and the third wing remains perpendicular to the surface, showing a strong hybridization occurance.

Extended Lagrangian Born-Oppenheimer molecular dynamics with dissipation

Stability and dissipation in the propagation of the electronic degrees of freedom in time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson et al., Phys. Rev. Lett. 97, 123001 (2006); Phys. Rev. Lett. 100, 123004 (2008)] are analyzed. Because of the time-reversible propagation the dynamics of the extended electronic degrees of freedom is lossless with no dissipation of numerical errors. For long simulation times under noisy conditions, numerical errors may therefore accumulate to large fluctuations. We solve this problem by including a dissipative external electronic force that removes noise while keeping the energy stable. The approach corresponds to a Langevin-like dynamics for the electronic degrees of freedom with internal numerical error fluctuations and external, approximately energy conserving, dissipative forces. By tuning the dissipation to balance the numerical fluctuations the external perturbation can be kept to a minimum.

Dimensionality crossover in the induced magnetization of Pd layers

The magnetic ordering of a series of samples consisting of ultrathin Fe layers embedded in Pd was investigated using the magneto-optical Kerr effect. The samples consisted of a single Fe layer with nominal thickness 0.2≤d(Fe)≤1.6 monolayers sandwiched between two 20 monolayer Pd layers. A dimensionality crossover from two dimensions to three dimensions occurs as d(Fe) is increased from 0.4 to 1.0 monolayers. First-principles calculations were performed in order to determine the magnetic profile, and we used a spin-wave quantum well model for obtaining a qualitative description of the dimensionality crossover. The results clearly prove the existence of a dimensionality crossover in the induced magnetization, opening new routes for addressing the influence of extension on order.

Recursive inverse factorization

A recursive algorithm for the inverse factorization S(-1)=ZZ(*) of Hermitian positive definite matrices S is proposed. The inverse factorization is based on iterative refinement [A.M.N. Niklasson, Phys. Rev. B 70, 193102 (2004)] combined with a recursive decomposition of S. As the computational kernel is matrix-matrix multiplication, the algorithm can be parallelized and the computational effort increases linearly with system size for systems with sufficiently sparse matrices. Recent advances in network theory are used to find appropriate recursive decompositions. We show that optimization of the so-called network modularity results in an improved partitioning compared to other approaches. In particular, when the recursive inverse factorization is applied to overlap matrices of irregularly structured three-dimensional molecules.