RESUMEN
Recently, a generalized relativistic phase shift model was proposed (Fedorovet al 2013 Phys. Rev. B 88 085116) for the description of the skew-scattering contribution to the spin Hall effect caused by impurities. Here, we inspect this model by means of a systematic comparison with the results of first-principles calculations performed for several metallic host systems with different substitutional impurities. It is found that for its proper application, the differences between impurity and host phase shifts should be used as input parameters. Generally, the model provides good qualitative agreement with ab initio results for hosts with a free-electron-like Fermi surface and a relatively weak spin-orbit coupling, but fails otherwise.
Asunto(s)
Algoritmos , Aleaciones/química , Campos Magnéticos , Metales/química , Modelos Químicos , Simulación por Computador , Transición de FaseRESUMEN
Recent progress in wave packet dynamics based on the insight of Berry pertaining to adiabatic evolution of quantum systems has led to the need for a new property of a Bloch state, the Berry curvature, to be calculated from first principles. We report here on the response to this challenge by the ab initio community during the past decade. First we give a tutorial introduction of the conceptual developments we mentioned above. Then we describe four methodologies which have been developed for first-principle calculations of the Berry curvature. Finally, to illustrate the significance of the new developments, we report some results of calculations of interesting physical properties such as the anomalous and spin Hall conductivity as well as the anomalous Nernst conductivity and discuss the influence of the Berry curvature on the de Haas-van Alphen oscillation.