Spin-polarized First-Principles LMTO-ASA Calculations in Real- Space

Abstract:

We have developed an approach, based on the LMTO-ASA formalism and the recursion method, which allows us to perform first principles spin-polarized sef-consistent calculations of electronic structure in real space. To illustrate the method we obtain the electronic structure of ferromagnetic FeNis and anti-ferromagnetic FeMn. The results compare well with those obtained by other methods. The scheme described here can be appiied to non-periodic systems and is very useful to obtain local magnetic moments in complex metallic systems.

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