Sub-monolayer nucleation and growth of complex oxide heterostructures at high supersaturation and rapid flux modulation

We report on the non-trivial nanoscale kinetics of the deposition of novel complex oxide heterostructures composed of a unit-cell thick correlated metal LaNiO3 and dielectric LaAlO3. The multilayers demonstrate exceptionally good crystallinity and surface morphology maintained over the large number of layers, as confirmed by AFM, RHEED, and synchrotron X-ray diffraction. To elucidate the physics behind the growth, the temperature of the substrate and the deposition rate were varied over a wide range and the results were treated in the framework of a two-layer model. These results are of fundamental importance for synthesis of new phases of complex oxide heterostructures.Comment: 13 pages, 6 figure

Data analysis and recommendations for the determination of the equilibrium constant for CO steam conversion and of consumption ratios of ammonia production

Проведений аналіз значень константи рівноваги конверсії СО водяною парою Кp1, визначеною за різними джерелами. Для розрахунку Кp1 обґрунтовано використання рівняння Тьомкіна М.І. Витратні коефіцієнти виробництва аміаку по РПГ та ТПГ, розраховані з використанням значень Кp1, визначеної за рівняннями Тьомкіна М.І. і Kjer J., рівняннями апроксимації табличних даних Семенова В.П. та даних Wagman D., відрізняються не більше як на 0,1 %.Analysis of the equilibrium constant for CO steam conversion, Kp1 from various sources was conducted. To calculate Kp1 it is reasonable to use the equation of Temkyn M.I. Equilibrium constants Kp1 for the watergas shift of carbon monoxide is recommended to determine by the Temkin M.I. equation. Expense ratios of ammonia by an RNG and FNG, calculated using the Kp1 values, defined by the equations of Temkin M.I.; Kjer J., by the approximation equations of tabular data of Semenov V.P. and data of Wagman D., — differ by no more than 0,1 %

Friction force on slow charges moving over supported graphene

We provide a theoretical model that describes the dielectric coupling of a 2D layer of graphene, represented by a polarization function in the Random Phase Approximation, and a semi-infinite 3D substrate, represented by a surface response function in a non-local formulation. We concentrate on the role of the dynamic response of the substrate for low-frequency excitations of the combined graphene-substrate system, which give rise to the stopping force on slowly moving charges above graphene. A comparison of the dielectric loss function with experimental HREELS data for graphene on a SiC substrate is used to estimate the damping rate in graphene and to reveal the importance of phonon excitations in an insulating substrate. A signature of the hybridization between graphene's pi plasmon and the substrate's phonon is found in the stopping force. A friction coefficient that is calculated for slow charges moving above graphene on a metallic substrate shows an interplay between the low-energy single-particle excitations in both systems.Comment: 13 pages, 5 figures, submitted to Nanotechnology for a special issue related to the NGC 2009 conference (http://asdn.net/ngc2009/index.shtml

Graphite and graphene as perfect spin filters

Based upon the observations (i) that their in-plane lattice constants match almost perfectly and (ii) that their electronic structures overlap in reciprocal space for one spin direction only, we predict perfect spin filtering for interfaces between graphite and (111) fcc or (0001) hcp Ni or Co. The spin filtering is quite insensitive to roughness and disorder. The formation of a chemical bond between graphite and the open $d$-shell transition metals that might complicate or even prevent spin injection into a single graphene sheet can be simply prevented by dusting Ni or Co with one or a few monolayers of Cu while still preserving the ideal spin injection property

Geometry and quantum delocalization of interstitial oxygen in silicon

The problem of the geometry of interstitial oxygen in silicon is settled by proper consideration of the quantum delocalization of the oxygen atom around the bond-center position. The calculated infrared absorption spectrum accounts for the 517 and 1136 cm$^{-1}$ bands in their position, character, and isotope shifts. The asymmetric lineshape of the 517 cm$^{-1}$ peak is also well reproduced. A new, non-infrared-active, symmetric-stretching mode is found at 596 cm$^{-1}$. First-principles calculations are presented supporting the nontrivial quantum delocalization of the oxygen atom.Comment: uuencoded, compressed postscript file for the whole. 4 pages (figures included), accepted in PR

Variational approach to the scattering of charged particles by a many-electron system

We report a variational approach to the nonlinearly screened interaction of charged particles with a many-electron system. This approach has been developed by introducing a modification of the Schwinger variational principle of scattering theory, which allows to obtain nonperturbative scattering cross-sections of moving projectiles from the knowledge of the linear and quadratic density-response functions of the target. Our theory is illustrated with a calculation of the energy loss per unit path length of slow antiprotons moving in a uniform electron gas, which shows good agreement with a fully nonlinear self-consistent Hartree calculation. Since available self-consistent calculations are restricted to low heavy-projectile velocities, we expect our theory to have novel applications to a variety of processes where nonlinear screening plays an important role.Comment: 10 pages, 2 figures; Accepted to Physical Review

Variable Curvature Slab Molecular Dynamics as a Method to Determine Surface Stress

A thin plate or slab, prepared so that opposite faces have different surface stresses, will bend as a result of the stress difference. We have developed a classical molecular dynamics (MD) formulation where (similar in spirit to constant-pressure MD) the curvature of the slab enters as an additional dynamical degree of freedom. The equations of motion of the atoms have been modified according to a variable metric, and an additional equation of motion for the curvature is introduced. We demonstrate the method to Au surfaces, both clean and covered with Pb adsorbates, using many-body glue potentials. Applications to stepped surfaces, deconstruction and other surface phenomena are under study.Comment: 16 pages, 8 figures, REVTeX, submitted to Physical Review

First-principles calculation of the thermal properties of silver

The thermal properties of silver are calculated within the quasi-harmonic approximation, by using phonon dispersions from density-functional perturbation theory, and the pseudopotential plane-wave method. The resulting free energy provides predictions for the temperature dependence of various quantities such as the equilibrium lattice parameter, the bulk modulus, and the heat capacity. Our results for the thermal properties are in good agreement with available experimental data in a wide range of temperatures. As a by-product, we calculate phonon frequency and Grueneisen parameter dispersion curves which are also in good agreement with experiment.Comment: 9 pages, 8 figures, submitted to Phys. Rev. B April 30, 1998). Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm

The Kondo Dynamics of YbIn(1-x)AgxCu4

We present an infrared/optical study of the dynamics of the strongly correlated electron system YbIn(1-x)AgxCu4 as a function of doping and temperature for x ranging from 0 to 1, and T between 20 and 300 K. This study reveals information about the unusual phase transition as well as the phases themselves. Scaling relations emerge from the data and are investigated in detail using a periodic Anderson model based calculation. We also provide a picture in which to view both the low and high-energy x-dependent features of the infrared data, including identification of high energy, temperature dependent features.Comment: 12 pages, 11 figures, submitted Phys. Rev.