Abstrakt
Based on the first-principles electronic-structure calculations, we construct the effective magnetic Hamiltonians that can be used to search for the ground state of solids and nanostructures. Moreover, using the methods of statistical mechanics, one can study the magnetic properties at T > 0 such as the magnetic structure as a function of temperature, magnon spectra, the Curie/Neel temperature, etc.
The present approach is highly flexible and it makes possible to study magnetic structure of complex systems with the accuracy of ab initio methods. As an illustration, we show how the magnetic structure of a magnetic monolayer (Fe) on a non-magnetic substrate (Ir(001)) can be determined.