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We report tight-binding (TB) and Density Function Theory (DFT) calculationsof magnetocrystalline anisotropy energy (MAE) of free Fe (body centerd cubic)and Co (face centered cubic) slabs and nanocrystals. The nanocrystals aretruncated square pyramids which can be obtained experimentally by deposition ofmetal on a SrTiO$_3$(001) substrate. For both elements our local analysis showsthat the total MAE of the nanocrystals is largely dominated by the contributionof (001) facets. However, while the easy axis of Fe(001) is out-of-plane, it isin-plane for Co(001). This has direct consequences on the magnetic reversalmechanism of the nanocrystals. Indeed, the very high uniaxial anisotropy of Fenanocrystals makes them a much better potential candidate for magnetic storagedevices.

Out- versus in-plane magnetic anisotropy of free Fe and Co nanocrystals: tight-binding and first-principles studies