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The combination of local spin density approximation (LSDA) and the dynamical mean field theory (DMFT) on the basis of the multiple scattering Green's function formalism (KKR) provides a powerful basis to treat correlations beyond plain LSDA. A fully self consistent implementation allows in particular to investigate the impact of correlation effects for transition metal bulk, surface and alloy systems [1]. In addition, the fully-relativistic formulation used permits to study spin-orbit-induced properties as, e.g. orbital magnetic moments. While the spin moments hardly change in general when the DMFT is included, the orbital moments increase substantially improving this way the agreement with experiment compared to plain LSDA calculations [2]. Our recent deleopments concerning calculations of the total energies and electron-phonon coupling will be demostrated using fcc-Ni and gamma-Mn as examples. Furthermore a combination with linear response Kubo formalism is used to calculate the conductivity tensor of transition metall alloys like e.g. fcc-FeNi. Spectroscopy is an important experimental tool providing information on the electronic structure of the probed systems and can be seen as a stringent benchmark for the success of any electron structure theory. The combination of the KKR band structure method with the DMFT provides a quantitative interpretation of photoemission data including all matrix elements and surface effects within the one-step model of photoemission [3]. This will be demonstrated by our recent investigations on the angle resolved photoemission of disordered alloys, like NiPd. 1. J. Minar et al., Phys. Rev. B 72, 0415125 (2005) 2. S. Chadov et al., Europhys. Lett. 82, 37001 (2008); O. Sipr et al., Phys. Rev. B 78, 144403 (2008) 3. J. Minar et al., Phys. Rev. Lett. 95, 166401 (2005); J. Braun et al., Phys. Rev. Lett. 97, 227601 (2006); M. Pickel et al., Phys. Rev. Lett. 101, 066402 (2008); J. Sanchez-Barriga et al., Phys. Rev. Lett. 103, 267203 (2009). |
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