New detailed angle-resolved photoemission data are presented, revealing the existence of an Mn-induced state that extends into the band gap of GaAs. In sharp contrast to recent reports we observe that the state is highly dispersive. Spin resolved pho
toemission shows that the band is spin polarized even at room temperature. The results are not consistent with any of the currently discussed band models for ferromagnetism.
The emph{GW} approximation takes into account electrostatic self-interaction contained in the Hartree potential through the exchange potential. However, it has been known for a long time that the approximation contains self-screening error as evident
in the case of the hydrogen atom. When applied to the hydrogen atom, the emph{GW} approximation does not yield the exact result for the electron removal spectra because of the presence of self-screening: the hole left behind is erroneously screened by the only electron in the system which is no longer present. We present a scheme to take into account self-screening and show that the removal of self-screening is equivalent to including exchange diagrams, as far as self-screening is concerned. The scheme is tested on a model hydrogen dimer and it is shown that the scheme yields the exact result to second order in $(U_{0}-U_{1})/2t$ where $U_{0}$ and $U_{1}$ are respectively the onsite and offsite Hubbard interaction parameters and $t$ the hopping parameter.
Experimental and theoretical studies are made of Brownian particles trapped in a periodic potential, which is very slightly tilted due to gravity. In the presence of fluctuations, these will trigger a measurable average drift along the direction of t
he tilt. The magnitude of the drift varies with the ratio between the bias force and the trapping potential. This can be closely compared to a theoretical model system, based on a Fokker-Planck-equation formalism. We show that the level of control and measurement precision we have in our system, which is based on cold atoms trapped in a 3D dissipative optical lattice, makes the experimental setup suitable as a testbed for fundamental statistical physics. We simulate the system with a very simplified and general classical model, as well as with an elaborate semi-classical Monte-Carlo simulation. In both cases, we achieve good qualitative agreement with experimental data.
We present a method for calculating the electronic structure of correlated materials based on a truly first-principles LDA+U scheme. Recently we suggested how to calculate U from first-principles, using a method which we named constrained RPA (cRPA).
The input is simply the Kohn-Sham eigenfunctions and eigenvalues obtained within the LDA. In our proposed self-consistent LDA+U scheme, we calculate the LDA+U eigenfunctions and eigenvalues and use these to extract U. The updated U is then used in the next iteration to obtain a new set of eigenfunctions and eigenvalues and the iteration is continued until convergence is achieved. The most significant result is that our numerical approach is indeed stable: it is possible to find the effective exchange and correlation interaction matrix in a self-consistent way, resulting in a significant improvement over the LDA results, regarding both the bandgap in NiO and the f-band exchange spin-splitting in Gd, but some discrepancies still remain.
