Gradient-based estimation of local parameters for flow and transport in heterogeneous porous media

We present the application of the gradient‐based total least squares (TLS) method to the local estimation of parameters for flow and transport in porous media. The concept is based on the evaluation of partial derivatives of spatially and temporally resolved data using TLS as a maximum likelihood estimator. While ordinary inverse modeling approaches are often complicated by the spatially varying properties of porous media, the present approach can directly localize the estimation to an arbitrary range in space and time. The estimation of the local parameters can be achieved without requiring any explicit solution of the respective transport equation. First the basic ideas and the formalism of TLS are introduced with a simple example of a straight line fit. Then the ideas of the gradient‐based approach and its application to the parameter estimation for a large class of dynamic processes are presented. We further discuss relevant computational issues such as the calculation of the derivatives, choice of the local neighborhood and the determination of a measure of confidence. The performance of the method is then exemplified by the estimation of local velocities and dispersion coefficients from numerical solutions of the convection‐dispersion equation

Selective spin transport through a quantum heterostructure: Transfer matrix method

In the present work we propose that a one-dimensional quantum heterostructure composed of magnetic and non-magnetic atomic sites can be utilized as a spin filter for a wide range of applied bias voltage. A simple tight-binding framework is given to describe the conducting junction where the heterostructure is coupled to two semi-infinite one-dimensional non-magnetic electrodes. Based on transfer matrix method all the calculations are performed numerically which describe two-terminal spin dependent transmission probability along with junction current through the wire. Our detailed analysis may provide fundamental aspects of selective spin transport phenomena in one-dimensional heterostructures at nano-scale level.Comment: 12 pages, 15 figures (Accepted for Publication in: International Journal of Modern Physics B

Intercalation of graphene on SiC(0001) via ion-implantation

Electronic devices based on graphene technology are catching on rapidly and the ability to engineer graphene properties at the nanoscale is becoming, more than ever, indispensable. Here, we present a new procedure of graphene functionalization on SiC(0001) that paves the way towards the fabrication of complex graphene electronic chips. The procedure resides on the well-known ion-implantation technique. The efficiency of the working principle is demonstrated by the intercalation of the epitaxial graphene layer on SiC(0001) with Bi atoms, which was not possible following standard procedures. Our results put forward the ion-beam lithography to nanostructure and functionalize desired graphene chips

Multiplet ligand-field theory using Wannier orbitals

We demonstrate how ab initio cluster calculations including the full Coulomb vertex can be done in the basis of the localized, generalized Wannier orbitals which describe the low-energy density functional (LDA) band structure of the infinite crystal, e.g. the transition metal 3d and oxygen 2p orbitals. The spatial extend of our 3d Wannier orbitals (orthonormalized Nth order muffin-tin orbitals) is close to that found for atomic Hartree-Fock orbitals. We define Ligand orbitals as those linear combinations of the O 2p Wannier orbitals which couple to the 3d orbitals for the chosen cluster. The use of ligand orbitals allows for a minimal Hilbert space in multiplet ligand-field theory calculations, thus reducing the computational costs substantially. The result is a fast and simple ab initio theory, which can provide useful information about local properties of correlated insulators. We compare results for NiO, MnO and SrTiO3 with x-ray absorption, inelastic x-ray scattering, and photoemission experiments. The multiplet ligand field theory parameters found by our ab initio method agree within ~10% to known experimental values

On rationality of the intersection points of a line with a plane quartic

We study the rationality of the intersection points of certain lines and smooth plane quartics C defined over F_q. For q \geq 127, we prove the existence of a line such that the intersection points with C are all rational. Using another approach, we further prove the existence of a tangent line with the same property as soon as the characteristic of F_q is different from 2 and q \geq 66^2+1. Finally, we study the probability of the existence of a rational flex on C and exhibit a curious behavior when the characteristic of F_q is equal to 3.Comment: 17 pages. Theorem 2 now includes the characteristic 2 case; Conjecture 1 from the previous version is proved wron

Trichostatin A induced histone acetylation causes decondensation of interphase chromatin.

The effect of trichostatin A (TSA)-induced histone acetylation on the interphase chromatin structure was visualized in vivo with a HeLa cell line stably expressing histone H2A, which was fused to enhanced yellow fluorescent protein. The globally increased histone acetylation caused a reversible decondensation of dense chromatin regions and led to a more homogeneous distribution. These structural changes were quantified by image correlation spectroscopy and by spatially resolved scaling analysis. The image analysis revealed that a chromatin reorganization on a length scale from 200 nm to >1 mm was induced consistent with the opening of condensed chromatin domains containing several Mb of DNA. The observed conformation changes could be assigned to the folding of chromatin during G1 phase by characterizing the effect of TSA on cell cycle progression and developing a protocol that allowed the identification of G1 phase cells on microscope coverslips. An analysis by flow cytometry showed that the addition of TSA led to a significant arrest of cells in S phase and induced apoptosis. The concentration dependence of both processes was studied

Observation of Spin-glass-like Behavior in SrRuO3 Epitaxial Thin Films

We report the observation of spin-glass-like behavior and strong magnetic anisotropy in extremely smooth (~1-3 \AA) roughness) epitaxial (110) and (010) SrRuO3 thin films. The easy axis of magnetization is always perpendicular to the plane of the film (unidirectional) irrespective of crystallographic orientation. An attempt has been made to understand the nature and origin of spin-glass behavior, which fits well with Heisenberg model.Comment: 5 pages, 5 Figure

Ultrafast optical control of magnetization in EuO thin films

All-optical pump-probe detection of magnetization precession has been performed for ferromagnetic EuO thin films at 10 K. We demonstrate that the circularly-polarized light can be used to control the magnetization precession on an ultrafast time scale. This takes place within the 100 fs duration of a single laser pulse, through combined contribution from two nonthermal photomagnetic effects, i.e., enhancement of the magnetization and an inverse Faraday effect. From the magnetic field dependences of the frequency and the Gilbert damping parameter, the intrinsic Gilbert damping coefficient is evaluated to be {\alpha} \approx 3\times10^-3.Comment: 5 pages, 3 figures, accepted for publication in Phys. Rev.

Atomic and itinerant effects at the transition metal x-ray absorption K-pre-edge exemplified in the case of V2_2O3_3

X-ray absorption spectroscopy is a well established tool for obtaining information about orbital and spin degrees of freedom in transition metal- and rare earth-compounds. For this purpose usually the dipole transitions of the L- (2p to 3d) and M- (3d to 4f) edges are employed, whereas higher order transitions such as quadrupolar 1s to 3d in the K-edge are rarely studied in that respect. This is due to the fact that usually such quadrupolar transitions are overshadowed by dipole allowed 1s to 4p transitions and, hence, are visible only as minor features in the pre-edge region. Nonetheless, these features carry a lot of valuable information, similar to the dipole L-edge transition, which is not accessible in experiments under pressure due to the absorption of the diamond anvil pressurecell. We recently performed a theoretical and experimental analysis of such a situation for the metal insulator transition of (V(1-x)Crx)2O3. Since the importance of the orbital degrees of freedom in this transition is widely accepted, a thorough understanding of quadrupole transitions of the vanadium K-pre-edge provides crucial information about the underlying physics. Moreover, the lack of inversion symetry at the vanadium site leads to onsite mixing of vanadium 3d- and 4p- states and related quantum mechanical interferences between dipole and quadrupole transitions. Here we present a theoretical analysis of experimental high resolution x-ray absorption spectroscopy at the V pre-K edge measured in partial fluorescence yield mode for single crystals. We carried out density functional as well as configuration interaction calculations in order to capture effects coming from both, itinerant and atomic limits