The hands-on course will focus on electronic structure calculations based on the KKR band structure methodology. This approach, based on multiple scattering theory, gives access to the Greens function of both ordered and disordered systems, as well as layered systems, surfaces and clusters in real space. The Munich SPR-KKR code is a uniquely powerful software package implementing a wide variety of spectroscopies, transport and magnetic properties that are rather difficult to access using most electronic structure codes: such as ARPES calculations or the calculation of higher-order magnetic exchange interactions. The code will be introduced together with the associated graphical user interface, xband. With applications in magnetism and transport as well as calculations of a number of spectroscopies, the hands-on course will be of interest to both theoreticians and experimentalists working in different areas of materials science. Participants will be encouraged to submit posters and present them at the course.
• Fundamental Green’s function theory.
• Arbitrary ordered/disordered two and three dimensionally periodic systems.
• Surfaces as half-infinite solids or in slab approximation.
• Clusters embedded in solids or on surfaces.
• Finite temperatures.
• Scalar- and fully relativistic; non-collinear magnetism.
• Hyperfine Fields, magnetic form factors.
• Heisenberg exchange interactions (including multi-spin and anisotropic exchange).
• Magnetic anisotropy
Spectroscopic and Transport Properties:
• Valence band photoemission.
• Core level Photoemission.
• X-ray absorption, emission and magneto-optics.
• Charge and spin Transport.