226 research outputs found
Quantum-path analysis and phase matching of high-order harmonic generation and high-order frequency mixing processes in strong laser fields
We study phase-matching conditions for high-order harmonic generation as well as high-order sum- and difference-frequency mixing processes in strong laser fields, using a graphical approach described in Balcou et al (1997 Phys. Rev. A 55 3204-10). This method is based on the analysis of the different quantum paths that contribute, with different phase properties, to the single-atom response. We propose a simple numerical method to disentangle the quantum paths contributing to the generation process. We present graphical maps of the phase matching around the laser focus, which allow one to predict the geometries that optimize the conversion efficiency of the process considered. The method is applied to the study of sum- and difference-frequency mixing processes. The qualitative predictions of the graphical phase-matching approach are confirmed by numerical propagation calculations
Kondo decoherence: finding the right spin model for iron impurities in gold and silver
We exploit the decoherence of electrons due to magnetic impurities, studied
via weak localization, to resolve a longstanding question concerning the
classic Kondo systems of Fe impurities in the noble metals gold and silver:
which Kondo-type model yields a realistic description of the relevant multiple
bands, spin and orbital degrees of freedom? Previous studies suggest a fully
screened spin Kondo model, but the value of remained ambiguous. We
perform density functional theory calculations that suggest . We also
compare previous and new measurements of both the resistivity and decoherence
rate in quasi 1-dimensional wires to numerical renormalization group
predictions for and 3/2, finding excellent agreement for .Comment: 4 pages, 4 figures, shortened for PR
Massively parallel density functional calculations for thousands of atoms: KKRnano
Applications of existing precise electronic-structure methods based on density functional theory are typically limited to the treatment of about 1000 inequivalent atoms, which leaves unresolved many open questions in material science, e. g., on complex defects, interfaces, dislocations, and nanostructures. KKRnano is a new massively parallel linear scaling all-electron density functional algorithm in the framework of the Korringa-Kohn-Rostoker (KKR) Green's-function method. We conceptualized, developed, and optimized KKRnano for large-scale applications of many thousands of atoms without compromising on the precision of a full-potential all-electron method, i.e., it is a method without any shape approximation of the charge density or potential. A key element of the new method is the iterative solution of the sparse linear Dyson equation, which we parallelized atom by atom, across energy points in the complex plane and for each spin degree of freedom using the message passing interface standard, followed by a lower-level OpenMP parallelization. This hybrid four-level parallelization allows for an efficient use of up to 100 000 processors on the latest generation of supercomputers. The iterative solution of the Dyson equation is significantly accelerated, employing preconditioning techniques making use of coarse-graining principles expressed in a block-circulant preconditioner. In this paper, we will describe the important elements of this new algorithm, focusing on the parallelization and preconditioning and showing scaling results for NiPd alloys up to 8192 atoms and 65 536 processors. At the end, we present an order-N algorithm for large-scale simulations of metallic systems, making use of the nearsighted principle of the KKR Green's-function approach by introducing a truncation of the electron scattering to a local cluster of atoms, the size of which is determined by the requested accuracy. By exploiting this algorithm, we show linear scaling calculations of more than 16 000 NiPd atoms
Pressure dependence of the Curie temperature in Ni2MnSn Heusler alloy: A first-principles study
The pressure dependence of electronic structure, exchange interactions and
Curie temperature in ferromagnetic Heusler alloy Ni2MnSn has been studied
theoretically within the framework of the density-functional theory. The
calculation of the exchange parameters is based on the frozen--magnon approach.
The Curie temperature, Tc, is calculated within the mean-field approximation by
solving the matrix equation for a multi-sublattice system. In agrement with
experiment the Curie temperature increased from 362K at ambient pressure to 396
at 12 GPa. Extending the variation of the lattice parameter beyond the range
studied experimentally we obtained non-monotonous pressure dependence of the
Curie temperature and metamagnetic transition. We relate the theoretical
dependence of Tc on the lattice constant to the corresponding dependence
predicted by the empirical interaction curve. The Mn-Ni atomic interchange
observed experimentally is simulated to study its influence on the Curie
temperature.Comment: 8 pages, 8 figure
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
Dynamics of mesoscopic precipitate lattices in phase separating alloys under external load
We investigate, via three-dimensional atomistic computer simulations, phase
separation in an alloy under external load. A regular two-dimensional array of
cylindrical precipitates, forming a mesoscopic precipitate lattice, evolves in
the case of applied tensile stress by the movement of mesoscopic lattice
defects. A striking similarity to ordinary crystals is found in the movement of
"meso-dislocations", but new mechanisms are also observed. Point defects such
as "meso-vacancies" or "meso-interstitials" are created or annihilated locally
by merging and splitting of precipitates. When the system is subjected to
compressive stress, we observe stacking faults in the mesoscopic
one-dimensional array of plate-like precipitates.Comment: 4 pages, 4 figures, REVTE
Evidence of anisotropic magnetic polarons in laSrMnO by neutron scattering and comparison with Ca-doped manganites
Elastic and inelastic neutron scattering experiments have been performed in a
LaSrMnO untwinned crystal, which exhibits an
antiferromagnetic canted magnetic structure with ferromagnetic layers.
The elastic small q scattering exhibits a modulation with an anisotropic
q-dependence. It can be pictured by ferromagnetic inhomogeneities or polarons
with a platelike shape, the largest size () and largest
inter-polaron distance ( 38) being within the ferromagnetic
layers. Comparison with observations performed on Ca-doped samples, which show
the growth of the magnetic polarons with doping, suggests that this growth is
faster for the Sr than for the Ca substitution. Below the gap of the spin wave
branch typical of the AF layered magnetic structure, an additional spin wave
branch reveals a ferromagnetic and isotropic coupling, already found in
Ca-doped samples. Its q-dependent intensity, very anisotropic, closely reflects
the ferromagnetic correlations found for the static clusters. All these results
agree with a two-phase electronic segregation occurring on a very small scale,
although some characteristics of a canted state are also observed suggesting a
weakly inhomogeneous state.Comment: 11 pages, 11 figure
Magnetic properties of Quantum Corrals from first principles calculations
We present calculations for electronic and magnetic properties of surface
states confined by a circular quantum corral built of magnetic adatoms (Fe) on
a Cu(111) surface. We show the oscillations of charge and magnetization
densities within the corral and the possibility of the appearance of
spin--polarized states. In order to classify the peaks in the calculated
density of states with orbital quantum numbers we analyzed the problem in terms
of a simple quantum mechanical circular well model. This model is also used to
estimate the behaviour of the magnetization and energy with respect to the
radius of the circular corral. The calculations are performed fully
relativistically using the embedding technique within the
Korringa-Kohn-Rostoker method.Comment: 14 pages, 9 figures, submitted to J. Phys. Cond. Matt. special issue
on 'Theory and Simulation of Nanostructures
Correlated metals and the LDA+U method
While LDA+U method is well established for strongly correlated materials with
well localized orbitals, its application to weakly correlated metals is
questionable. By extending the LDA Stoner approach onto LDA+U, we show that
LDA+U enhances the Stoner factor, while reducing the density of states.
Arguably the most important correlation effects in metals, fluctuation-induced
mass renormalization and suppression of the Stoner factor, are missing from
LDA+U. On the other hand, for {\it moderately} correlated metals LDA+U may be
useful. With this in mind, we derive a new version of LDA+U that is consistent
with the Hohenberg-Kohn theorem and can be formulated as a constrained density
functional theory. We illustrate all of the above on concrete examples,
including the controversial case of magnetism in FeAl.Comment: Substantial changes. In particular, examples of application of the
proposed functional are adde
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