Real space first-principles derived semiempirical pseudopotentials applied to tunneling magnetoresistance

In this letter we present a real space density functional theory (DFT) localized basis set semi-empirical pseudopotential (SEP) approach. The method is applied to iron and magnesium oxide, where bulk SEP and local spin density approximation (LSDA) band structure calculations are shown to agree within approximately 0.1 eV. Subsequently we investigate the qualitative transferability of bulk derived SEPs to Fe/MgO/Fe tunnel junctions. We find that the SEP method is particularly well suited to address the tight binding transferability problem because the transferability error at the interface can be characterized not only in orbital space (via the interface local density of states) but also in real space (via the system potential). To achieve a quantitative parameterization, we introduce the notion of ghost semi-empirical pseudopotentials extracted from the first-principles calculated Fe/MgO bonding interface. Such interface corrections are shown to be particularly necessary for barrier widths in the range of 1 nm, where interface states on opposite sides of the barrier couple effectively and play a important role in the transmission characteristics. In general the results underscore the need for separate tight binding interface and bulk parameter sets when modeling conduction through thin heterojunctions on the nanoscale.Comment: Submitted to Journal of Applied Physic

Vacancy complexes with oversized impurities in Si and Ge

In this paper we examine the electronic and geometrical structure of impurity-vacancy complexes in Si and Ge. Already Watkins suggested that in Si the pairing of Sn with the vacancy produces a complex with the Sn-atom at the bond center and the vacancy split into two half vacancies on the neighboring sites. Within the framework of density-functional theory we use two complementary ab initio methods, the pseudopotential plane wave (PPW) method and the all-electron Kohn-Korringa-Rostoker (KKR) method, to investigate the structure of vacancy complexes with 11 different sp-impurities. For the case of Sn in Si, we confirm the split configuration and obtain good agreement with EPR data of Watkins. In general we find that all impurities of the 5sp and 6sp series in Si and Ge prefer the split-vacancy configuration, with an energy gain of 0.5 to 1 eV compared to the substitutional complex. On the other hand, impurities of the 3sp and 4sp series form a (slightly distorted) substitutional complex. Al impurities show an exception from this rule, forming a split complex in Si and a strongly distorted substitutional complex in Ge. We find a strong correlation of these data with the size of the isolated impurities, being defined via the lattice relaxations of the nearest neighbors.Comment: 8 pages, 4 bw figure

Electroweak radiative corrections to deep-inelastic neutrino scattering - implications for NuTeV ?

We calculate the O(alpha) electroweak corrections to charged- and neutral-current deep-inelastic neutrino scattering off an isoscalar target. The full one-loop-corrected cross sections, including hard photonic corrections, are evaluated and compared to an earlier result which was used in the NuTeV analysis. In particular, we compare results that differ in input-parameter scheme, treatment of real photon radiation and factorization scheme. The associated shifts in the theoretical prediction for the ratio of neutral- and charged-current cross sections can be larger than the experimental accuracy of the NuTeV result.Comment: 19 pages late

Changing the Magnetic Configurations of Nanoclusters Atom-by-Atom

The Korringa-Kohn-Rostoker Green (KKR) function method for non-collinear magnetic structures was applied on Mn and Cr ad-clusters deposited on the Ni(111) surface. By considering various dimers, trimers and tetramers, a large amount of collinear and non-collinear magnetic structures is obtained. Typically all compact clusters have very small total moments, while the more open structures exhibit sizeable total moments, which is a result of the complex frustration mechanism in these systems. Thus, as the motion of a single adatom changes the cluster structure from compact to open and vice versa, this can be considered as a magnetic switch, which via the local exchange field of the adatom allows to switch the cluster moment on and off, and which might be useful for future nanosize information storage.Comment: 7 page

Charge distribution and electroluminescence in cross-linked polyethylene under dc field

The intent of this paper is to cross-correlate the information obtained by space charge distribution analysis and electroluminescence (EL) detection in cross-linked polyethylene samples submitted to dc fields, with the objective to make a link between space charge phenomena and energy release as revealed by the detection of visible photons. Space charge measurements carried out at different field levels by the pulsed electro-acoustic method show the presence of a low-field threshold, close to 15-20 kV mm-1, above which considerable space charge begins to accumulate in the insulation. Charges are seen to cross the insulation thickness through a packet-like behaviour at higher fields, starting at about 60-70 kV mm-1. EL measurements show the existence of two distinct thresholds, one related to the continuous excitation of EL under voltage, the other being transient EL detected upon specimen short circuit. The former occurs at values of field corresponding to charge packet formation and the latter to the onset of space charge accumulation. The correspondence between pertinent values of the electric field obtained through space charge and EL analyses provides support for the existence of degradation thresholds in insulating materials. Special emphasis is given to the relationship between charge packet formation and propagation, and EL. Although the two phenomena are observed in the same field range, it is found that the onset of continuous EL follows the formation at the electrodes of positive and negative space charge regions that extend into the bulk prior to the propagation of charge packets. Charge recombination appears to be the excitation process of EL since oppositely charged domains meet in the material bulk. To gain an insight into specific light-excitation processes associated with charge packet propagation, EL has been recorded for several hours under fields at which charge packet dynamics were evidenced. It is shown that current and luminescence oscillations are detected during charge packet propagation, and that they are in phase. The mechanisms underlying EL and charge packets are further considered on the basis of these results

Neutrino-Nucleus Interactions

The study of neutrino oscillations has necessitated a new generation of neutrino experiments that are exploring neutrino-nuclear scattering processes. We focus in particular on charged-current quasi-elastic scattering, a particularly important channel that has been extensively investigated both in the bubble-chamber era and by current experiments. Recent results have led to theoretical reexamination of this process. We review the standard picture of quasi-elastic scattering as developed in electron scattering, review and discuss experimental results, and discuss additional nuclear effects such as exchange currents and short-range correlations that may play a significant role in neutrino-nucleus scattering

Charge injection instability in perfect insulators

We show that in a macroscopic perfect insulator, charge injection at a field-enhancing defect is associated with an instability of the insulating state or with bistability of the insulating and the charged state. The effect of a nonlinear carrier mobility is emphasized. The formation of the charged state is governed by two different processes with clearly separated time scales. First, due to a fast growth of a charge-injection mode, a localized charge cloud forms near the injecting defect (or contact). Charge injection stops when the field enhancement is screened below criticality. Secondly, the charge slowly redistributes in the bulk. The linear instability mechanism and the final charged steady state are discussed for a simple model and for cylindrical and spherical geometries. The theory explains an experimentally observed increase of the critical electric field with decreasing size of the injecting contact. Numerical results are presented for dc and ac biased insulators.Comment: Revtex, 7pages, 4 ps figure