Ab-initio description of the magnetic shape anisotropy due to the Breit interaction

Bornemann, S.; Minář, J.; Braun, Jürgen; Koedderitzsch, D.; Ebert, H.

doi:10.48550/arxiv.1012.1115

Cited by 1 publication

(5 citation statements)

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“…As an example for a detailed theoretical investigation that complemented experimental ARPES work, the corresponding results for the surface state of Au(1 1 1) are shown in figure 37. The theoretical dispersion relation E ± ( k ) as well as the experimental momentum distribution show the two free-electron-like parabolas shifted against each other according to equation (90). Fits to the theoretical (experimental) data gave for the binding energy 0.51 eV (0.47 eV) at k = 0, the effective mass m * = 0.20m e (0.25m e ) and the spin-orbit coupling induced splitting k = 0.023 Å −1 (0.026 Å −1 ).…”

Section: Valence Band Photoemissionmentioning

confidence: 91%

“…A more reliable description of spinorbit-induced properties, however, is achieved using the fourcomponent Dirac formalism [83,84]. For a magnetic system the corresponding Dirac equation can be written in a rather general form [85][86][87][88][89][90]:…”

Section: Relativistic Formulation Within Dirac Formalismmentioning

confidence: 99%

“…In addition a vector potential A that couples to the electronic current density j = −|e|c α is included. This may occur within current density functional theory (CDFT) [92,93] or due to inclusion of the Breit interaction [90,94,95]. Expanding the interaction term connected with the vector potential according to…”

Section: Relativistic Formulation Within Dirac Formalismmentioning

confidence: 99%

“…With the effective magnetic field B = B ẑ along the z-direction ẑ that is chosen along the magnetization m and using the auxiliary radial wave functions P = rg and Q = crf one is led to the corresponding set of coupled radial differential equations [90]:…”

Section: Relativistic Formulation Within Dirac Formalismmentioning

confidence: 99%

“…As described above, the shape anisotropy is treated conventionally in this case by using a mixed quantummechanical-classical approach. On the other hand, a coherent treatment of magnetic anisotropy can be achieved by including the Breit interaction within the electronic structure calculations [90,94,95,272]. The corresponding Breit Hamiltonian…”

Section: Spin Momentmentioning

confidence: 99%

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Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications

2011

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The modern version of the KKR (Korringa-Kohn-Rostoker) method represents the electronic structure of a system directly and efficiently in terms of its single-particle Green's function (GF). This is in contrast to its original version and many other traditional wave-function-based all-electron band structure methods dealing with periodically ordered solids. Direct access to the GF results in several appealing features. In addition, a wide applicability of the method is achieved by employing multiple scattering theory. The basic ideas behind the resulting KKR-GF method are outlined and the different techniques to deal with the underlying multiple scattering problem are reviewed. Furthermore, various applications of the KKR-GF method are reviewed in some detail to demonstrate the remarkable flexibility of the approach. Special attention is devoted to the numerous developments of the KKR-GF method, that have been contributed in recent years by a number of work groups, in particular in the following fields: embedding schemes for atoms, clusters and surfaces, magnetic response functions and anisotropy, electronic and spin-dependent transport, dynamical mean field theory, various kinds of spectroscopies, as well as first-principles determination of model parameters.

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Section: Valence Band Photoemissionmentioning

confidence: 91%