Self-consistent Green function approach for calculations of electronic structure in transition metals

We present an approach for self-consistent calculations of the many-body Green function in transition metals. The distinguishing feature of our approach is the use of the one-site approximation and the self-consistent quasiparticle wave function basis set, obtained from the solution of the Schrodinger equation with a nonlocal potential. We analyze several sets of skeleton diagrams as generating functionals for the Green function self-energy, including GW and fluctuating exchange sets. Their relative contribution to the electronic structure in 3d-metals was identified. Calculations for Fe and Ni revealed stronger energy dependence of the effective interaction and self-energy of the d-electrons near the Fermi level compared to s and p electron states. Reasonable agreement with experimental results is obtained

Nature of bonding and electronic structure in MgB2, a boron intercalation superconductor

Chemical bonding and electronic structure of MgB2, a boron-based newly discovered superconductor, is studied using self-consistent band structure techniques. Analysis of the transformation of the band structure for the hypothetical series of graphite - primitive graphite - primitive graphite-like boron - intercalated boron, shows that the band structure of MgB2 is graphite-like, with pi-bands falling deeper than in ordinary graphite. These bands possess a typically delocalized and metallic, as opposed to covalent, character. The in-plane sigma-bands retain their 2D covalent character, but exhibit a metallic hole-type conductivity. The coexistence of 2D covalent in-plane and 3D metallic-type interlayer conducting bands is a peculiar feature of MgB2. We analyze the 2D and 3D features of the band structure of MgB2 and related compounds, and their contributions to conductivity.Comment: 4 pages in revtex, 3 figures in 4 separate EPS file

Spin-density fluctuations and the fluctuation-dissipation theorem in 3d ferromagnetic metals

Spatial and time scales of spin density fluctuations (SDF) were analyzed in 3d ferromagnets using ab initio linear response calculations of complete wavevector and energy dependence of the dynamic spin susceptibility tensor. We demonstrate that SDF are spread continuously over the entire Brillouin zone and while majority of them reside within the 3d bandwidth, a significant amount comes from much higher energies. A validity of the adiabatic approximation in spin dynamics is discussed. The SDF spectrum is shown to have two main constituents: a minor low-energy spin wave contribution and a much larger high-energy component from more localized excitations. Using the fluctuation-dissipation theorem (FDT), the on-site spin correlator (SC) and the related effective fluctuating moment were properly evaluated and their universal dependence on the 3d band population is further discussed

Deep Learning Model Transfer in Forest Mapping Using Multi-Source Satellite SAR and Optical Images

Deep learning (DL) models are gaining popularity in forest variable prediction using Earth observation (EO) images. However, in practical forest inventories, reference datasets are often represented by plot- or stand-level measurements, while high-quality representative wall-to-wall reference data for end-to-end training of DL models are rarely available. Transfer learning facilitates expansion of the use of deep learning models into areas with sub-optimal training data by allowing pretraining of the model in areas where high-quality teaching data are available. In this study, we perform a “model transfer” (or domain adaptation) of a pretrained DL model into a target area using plot-level measurements and compare performance versus other machine learning models. We use an earlier developed UNet based model (SeUNet) to demonstrate the approach on two distinct taiga sites with varying forest structure and composition. The examined SeUNet model uses multi-source EO data to predict forest height. Here, EO data are represented by a combination of Copernicus Sentinel-1 C-band SAR and Sentinel-2 multispectral images, ALOS-2 PALSAR-2 SAR mosaics and TanDEM-X bistatic interferometric radar data. The training study site is located in Finnish Lapland, while the target site is located in Southern Finland. By leveraging transfer learning, the SeUNet prediction achieved root mean squared error (RMSE) of (Formula presented.) m and R2 of 0.882, considerably more accurate than traditional benchmark methods. We expect such forest-specific DL model transfer can be suitable also for other forest variables and other EO data sources that are sensitive to forest structure.</p

Spin currents and spin dynamics in time-dependent density-functional theory

We derive and analyse the equation of motion for the spin degrees of freedom within time-dependent spin-density-functional theory (TD-SDFT). Results are (i) a prescription for obtaining many-body corrections to the single-particle spin currents from the Kohn-Sham equation of TD-SDFT, (ii) the existence of an exchange-correlation (xc) torque within TD-SDFT, (iii) a prescription for calculating, from TD-SDFT, the torque exerted by spin currents on the spin magnetization, (iv) a novel exact constraint on approximate xc functionals, and (v) the discovery of serious deficiencies of popular approximations to TD-SDFT when applied to spin dynamics.Comment: now includes discussion of OEP and GGA; to appear in Phys. Rev. Let

Experimental and theoretical analysis of the upper critical field in FSF trilayers

The upper critical magnetic field H_{c2} in thin-film FSF trilayer spin-valve cores is studied experimentally and theoretically in geometries perpendicular and parallel to the heterostructure surface. The series of samples with variable thicknesses of the bottom and of the top Cu_{41}Ni_{59} F-layers are prepared in a single run, utilizing a wedge deposition technique. The critical field H_{c2} is measured in the temperature range $0.4-8$ K and for magnetic fields up to 9 Tesla. A transition from oscillatory to reentrant behavior of the superconducting transition temperature versus F-layers thickness, induced by an external magnetic field, has been observed for the first time. In order to properly interpret the experimental data, we develop a quasiclassical theory, enabling one to evaluate the temperature dependence of the critical field and the superconducting transition temperature for an arbitrary set of the system parameters. A fairly good agreement between our experimental data and theoretical predictions is demonstrated for all samples, using a single set of fit parameters. This confirms adequacy of the Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) physics in determining the unusual superconducting properties of the studied Cu_{41}Ni_{59}/Nb/Cu_{41}Ni_{59} spin-valve core trilayers.Comment: 16 pages, 7 figures; published versio

Electron-Phonon Coupling in Charged Buckminsterfullerene

A simple, yet accurate solution of the electron-phonon coupling problem in C_{60} is presented. The basic idea behind it is to be found in the parametrization of the ground state electronic density of the system calculated making use of ab-initio methods, in term of sp$^{2+x}$ hybridized orbitals. This parametrization allows for an economic determination of the deformation potential associated with the fullerene's normal modes. The resulting electron-phonon coupling constants are used to calculate Jahn-Teller effects in C_{60}^-, and multiple satellite peaks in the corresponding photoemission reaction. Theory provides an accurate account of the experimental findings.Comment: 11 pages, 3 figures. Accepted for publication in Chem. Phys. Let

Superconducting and Normal State Properties of Neutron Irradiated MgB2

We have performed a systematic study of the evolution of the superconducting and normal state properties of neutron irradiated MgB$_2$ wire segments as a function of fluence and post exposure annealing temperature and time. All fluences used suppressed the transition temperature, Tc, below 5 K and expanded the unit cell. For each annealing temperature Tc recovers with annealing time and the upper critical field, Hc2(T=0), approximately scales with Tc. By judicious choice of fluence, annealing temperature and time, the Tc of damaged MgB2 can be tuned to virtually any value between 5 and 39 K. For higher annealing temperatures and longer annealing times the recovery of Tc tends to coincide with a decrease in the normal state resistivity and a systematic recovery of the lattice parameters.Comment: Updated version, to appear in Phys. Rev.

The recursive algorithm in the model of agents’ needs implementation

The paper is devoted to the development of model construction principles of an artificial society development. This model is based on the actualization and implementation of specific agents’ needs. The "engine" of the model is the dynamic actualization of agents’ needs considering constant tendency of agents to strengthening and/or preservation of the opportunities including their movement in space. In the absence of conditions for implementation of the chosen need satisfaction recipe, secondary needs are recursively generated and thus the agent’s behavior strategy is defined.Данная работа посвящена разработке принципов построения модели развития искусственного общества, основанной на процессах возникновения и реализации потребностей конкретных агентов. «Движком» модели является динамическая актуализация потребностей агентов, учитывающая постоянное стремление агентов к усилению и\или сохранению своих возможностей, в том числе с учетом их перемещения в пространстве. При отсутствии условий для выполнения выбранного рецепта удовлетворения потребности рекурсивно генерируются другие потребности, и таким образом определяется стратегия поведения агента