Search results for "methods"
showing 10 items of 4526 documents
First-principles and semiempirical Hartree-Fock calculations for F centers in KNbO3 and Li impurities in KTaO3
1998
The LMTO method based on the density-functional theory and the semi-empirical INDO method based on the Hartree--Fock formalism are used for the supercell study of the F centers in cubic and orthorhombic ferroelectric KNbO3 crystals. Two electrons are found to be considerably delocalized even in the ground state of the defect. The absorption energies were calculated by means of the INDO method using the Delta-SCF scheme after a relaxation of atoms surrounding the F center. As an example of another type of point defect in perovskite, an isolated Li impurity in KTaO3 as well as interacting Li pairs are considered in the supercell approach, using the supercells of up to 270 atoms. The off-cente…
Combining Molecular Dynamics with Lattice-Boltzmann: A Hybrid Method for the Simulation of (Charged) Colloidal Systems
2005
We present a hybrid method for the simulation of colloidal systems, that combines molecular dynamics (MD) with the Lattice-Boltzmann (LB) scheme. The LB method is used as a model for the solvent in order to take into account the hydrodynamic mass and momentum transport through the solvent. The colloidal particles are propagated via MD and they are coupled to the LB fluid by viscous forces. With respect to the LB fluid, the colloids are represented by uniformly distributed points on a sphere. Each such point (with a velocity V(r) at any off-lattice position r is interacting with the neighboring eight LB nodes by a frictional force F=\xi_0(V(r)-u(r)) with \xi_0 being a friction force and u(r)…
Lattice Boltzmann versus Molecular Dynamics simulations of nanoscale hydrodynamic flows
2006
A fluid flow in a simple dense liquid, passing an obstacle in a two-dimensional thin film geometry, is simulated by Molecular Dynamics (MD) computer simulation and compared to results of Lattice Boltzmann (LB) simulations. By the appropriate mapping of length and time units from LB to MD, the velocity field as obtained from MD is quantitatively reproduced by LB. The implications of this finding for prospective LB-MD multiscale applications are discussed.
Efficient Electrical Spin Splitter Based on Nonrelativistic Collinear Antiferromagnetism
2020
Electrical spin-current generation is among the core phenomena driving the field of spintronics. Using {\em ab initio} calculations we show that a room-temperature metallic collinear antiferromagnet RuO$_2$ allows for highly efficient spin-current generation, arising from anisotropically-split bands with conserved up and down spins along the N\'eel vector axis. The zero net moment antiferromagnet acts as an electrical spin-splitter with a 34$^\circ$ propagation angle between spin-up and spin-down currents. Correspondingly, the spin-conductivity is a factor of three larger than the record value from a survey of 20,000 non-magnetic spin-Hall materials. We propose a versatile spin-splitter-tor…
Energy- and angle-dependent threshold photoemission magnetic circular dichroism from an ultrathin Co/Pt(111) film
2010
Threshold photoemission magnetic circular dichroism (TPMCD) in one-photon photoemission (1PPE) and two-photon photoemission (2PPE) is measured at an ultrathin Co film grown on Pt(111). Energy-dependent measurements reveal maximum asymmetries directly at the photoemission threshold (1.90% for 1PPE and 11.7% for 2PPE) which weakly decrease with increasing photon energy. The measured TPMCD asymmetries are discussed in two excitation models on the basis of spin-resolved band-structure calculations. For the model of direct band-to-band transitions in other k directions than the direction of observation (Gamma-L) ab initio calculations for 1PPE and 2PPE are performed. The theory is in reasonable …
Itinerant half-metallic ferromagnetsCo2TiZ(Z=Si, Ge, Sn):Ab initiocalculations and measurement of the electronic structure and transport properties
2010
This work reports on ab initio calculations and experiments on the half-metallic ferromagnetic Heusler compounds ${\text{Co}}_{2}\text{Ti}Z$ $(Z=\text{Si},\text{ }\text{Ge},\text{ }\text{Sn})$. Aim is a comprehensive study of the electronic-structure and thermoelectric properties. The impact of the variation in the main group element $Z$ on those properties is discussed. X-ray diffraction was performed on the compounds and the lattice parameters are compared to other ${\text{Co}}_{2}$-based compounds. Hard x-ray photoemission measurements were carried out and the results are compared to the calculated electronic structure. The experimentally determined electronic structure, magnetic propert…
Dynamical heterogeneities in a supercooled Lennard-Jones liquid
1997
We present the results of a large scale molecular dynamics computer simulation study in which we investigate whether a supercooled Lennard-Jones liquid exhibits dynamical heterogeneities. We evaluate the non-Gaussian parameter for the self part of the van Hove correlation function and use it to identify ``mobile'' particles. We find that these particles form clusters whose size grows with decreasing temperature. We also find that the relaxation time of the mobile particles is significantly shorter than that of the bulk, and that this difference increases with decreasing temperature.
Dzyaloshinskii-Moriya Interaction and Hall Effects in the Skyrmion Phase ofMn1−xFexGe
2015
We carry out density functional theory calculations which demonstrate that the electron dynamics in the Skyrmion phase of Fe-rich Mn_{1-x}Fe_{x}Ge alloys is governed by Berry phase physics. We observe that the magnitude of the Dzyaloshinskii-Moriya interaction directly related to the mixed space-momentum Berry phases, changes sign and magnitude with concentration x in direct correlation with the data of Shibata et al. [Nat. Nanotechnol. 8, 723 (2013)]. The computed anomalous and topological Hall effects in FeGe are also in good agreement with available experiments. We further develop a simple tight-binding model able to explain these findings. Finally, we show that the adiabatic Berry phase…
On axis holography by random particles encoding
2012
A method for eliminating the unwanted terms in an on axis hologram is presented. In this method, free randomly distributed nanoparticles are in proximity to the object and their Brownian motion encodes the spatial features of the object in the recorded hologram. The nanoparticles are localized and a decoding pattern is calculated for each frame. This decoding pattern is then used to remove the reference beam and the conjugate beam in the reconstruction of the hologram.
Modeling electron dynamics coupled to continuum states in finite volumes with absorbing boundaries
2015
arXiv:1409.1689v1