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Showing 1 to 10 of 10 for “"FLAPW"”.
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Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method
… full-potential linearized augmented-plane-wave (FLAPW) method, one of the most precise, versatile and generally applicable electronic structure methods for solids working within the framework of density-functional theory (DFT), to orbital-dependent functionals for the exchange-correlation (xc) …
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An efficient full-potential linearized augmented plane wave electronic structure method for charge and spin transport through realistic nanoferronic junctions
Two extensions of the FLAPW electronic structure method are presented, which allow the efficient computation of charge and spin transport properties in realistic nanoferronic materials and nanostructures. First, an order-N implementation of the FLAPW method is presented, which allows the efficient …
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Ab initio all-electron full-potential linearized augmented plane-wave method for one-dimensional systems
… full-potential linearized augmented plane-wave (FLAPW) method to truly one-dimensional systems. The space is partitioned into three regions, the muffin-tin sphere around the atom, a vacuum region surrounding a cylinder and the interstitial region betweenthe atoms and the vacuum region. In each …
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An embedding green function approach for electron transport through interfaces
… full-potential linearized augmented plane-wave (FLAPW) method, to describe the coherent and the sequential electron transport. By the use of the density functional theory realistic systems can be described on the atomic scale. The chosen numerical scheme, the FLAPW method, is today the most …
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Magnetic domain walls in ultrathin films : contribution of the Dzyaloshinsky-Moriya interaction
… The ab-initio calculations are done with the FLAPW method that relies on density functional theory. Within this method a perturbative approach is developed, that allows to estimate the effect of spin-orbit coupling on spin spirals with large spatial periods and thus allows to estimate the …
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Ferroelectric materials with interfaces : first principles calculations
… linearized augmented planewave method (FLAPW) method as implemented in the Jülich DFT code (FLEUR). The applicability of different exchange-correlation potentials is studied. Both AO-terminated and TiO2-terminated surfaces with the polarization in the film plane and perpendicular to the …
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Spin-gap materials from first principles: properties and applications of half-metallic ferromagnets
… augmented linearized plane-wave method (FLAPW), one of the most precise density functional methods for multicomponentmaterials, open structures and surfaces.Particular effort is made to address the finite temperature properties of half-metals. This is a challenge, as the local-density …
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Ab initio calculations of spin wave excitation spectra from time-dependent density functional theory
… DFT and TDDFT calculations. This includes the FLAPW method (full-potential linearized augmented plane-wave method) and the mixed-basis method. Both methods use basis sets in order to represent the one-particle wavefunction. After applying these methods, the calculations of the determination of …
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Ab initio investigations of magnetic properties of ultrathin transition metal films on 4d substrates
… full-potential linearized augmented plane wave (FLAPW) method in the film geometry. The concept of total-energy calculations with incommensurable spin-spirals of wave vectors along the high-symmetry lines in the two-dimensional Brillouin zone was applied to search for the magnetic ground states.
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All-electron GW calculations for perovskite transition metal oxides
… linearized augmented plane-wave method (FLAPW) is used in all calculations. As an all-electron scheme it is particularly suitable to describe d and f states of transition metals and rare earths contained in the perovskite TMOs. Trends in the electronic structure of three series of …