Calculations of geometries (XANES…), electronic levels, formation/binding/migration energies (equilibrium defect concentration, thermal diffusion coefficients), spin coupling and clusterization of magnetic atoms
CASE STUDIES
- Filippone F., Mattioli G., Alippi P., Amore Bonapasta A.
Phys. Rev. Lett., 2011, 107, 196401
- Alippi P., Filippone F., Mattioli G. et al.
Phys. Rev. B, 2011, 84, 033201
- Amore Bonapasta A., Filippone F., Giannozzi P.
Phys. Rev. B, 2005, 72, 121202(R)
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