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Showing 1 to 8 of 8 for “"KKR"”.
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Development and application of a massively parallel KKR Green function method for large scale systems
… full-potential Korringa-Kohn-Rostoker (KKR) Green function method KKRnano for calculating the electronic properties, magnetic interactions, and total energy including all electrons on the basis of the density functional theory (DFT) on high-end massively parallelized high-performance …
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Theory of magnetic transition metal nanoclusters on surfaces
… Korringa-Kohn-Rostoker Green Function (KKR-GF) method. The KKR-GF method provides several advantages compared to other first-principles methods. Based on solving the Dyson equation it allows an elegant treatment of non-periodic systems such as impurities and clusters in bulk or on …
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Transport phenomena in metallic nanostructures: an ab initio approach
… idealen Systeme wird mit Hilfe einer Screened KKR Greenschen Funktionsmethode im Rahmen der Vielfachstreutheorie auf der Grundlage der Dichtefunktionaltheorie berechnet. Die Potentiale von Punktdefekten werden selbstkonsistent mit Hilfe einer Dyson-Gleichung für die Greensche Funktion des …
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Effect of the spin-orbit coupling on the quasiparticle interference spectra on metal surfaces
… του φορμαλισμού των Korringa-Kohn και Rostocker (KKR). Για τα δύο αυτά συστήματα θα υπολογίσουμε την τοπική πυκνότητα καταστάσεων (Local Density of States-LDOS) και την μαγνήτιση (Local Magnetic Density of States-LMDOS). Στην συνέχεια, ακολουθώντας την συλλογιστική του L. Petersen και των …
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Conflict And Solidarity Between Anti-Colonial Environmentalism, Indigenous Anti-Pipeline Resistance, And The Labour
… of the largest global investment corporations, KKR, RCMP, and TC Energy executives. The government's risk management approach has enabled such a link, which facilitates and encourages conversations between the involved actors. The state's claim to the so-called public/Canadian interest in …
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Electronic structure and energetics of Fe-based superconductors: Effects of chemical and magnetic disorder in (Ba-X)(Fe-Y)2As2
… upon the all-electron, Korringa-Kohn-Rostoker (KKR) multiple scattering theory in combination with the coherent-potential approximation (CPA) to handle chemical (alloying) and magnetic (orientational) disorder, all implemented within a self-consistent-field, density functional theory (DFT). For …
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Ab initio Beschreibung der elektronischen Struktur und der Transporteigenschaften von metallischen Nanodrähten
Ab initio calculations of the electronic structure of freestanding Cu and Na nanowires with a diameter of few atoms are presented. The calculations are based on density functional theory in local density approximation using a Screened Korringa-Kohn-Rostoker-Green's function method. The method was …
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Ab-initio calculations for dilute magnetic semiconductors
… of the considered DMS. Moreover we use the KKR Green function method in connection with the coherent potential approximation (CPA), which allows to include the random substitutional disorder in a mean field-like approximation for the electronic structure. Finally we calculate the exchange …