Total Energy Studies for Ferromagnetic Nickel: What is the Optimum Combination of the Multi-band Gutzwiller Method and Density Functional Theory?

Original · EN

The multi-band Gutzwiller method, combined with calculations based on density functional theory, is employed to study total energy curves of the ferromagnetic ground state of Ni. A new method is presented which allows flow of charge between d and s, p type orbitals in an approximate way. Further it is emphasized that the missing repulsive contribution to the total energy at large magnetic moments can be estimated from an analysis of specific DFT calculations.