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The formal link between the linear combination of atomic orbitals approach todensity functional theory and two-center Slater-Koster tight-binding models isused to derive an orthogonal $d$-band tight-binding model for iron with onlytwo fitting parameters. The resulting tight-binding model correctly predictsthe energetic ordering of the low energy iron-phases, including theferromagnetic BCC, antiferromagnetic FCC, HCP and topologically close-packedstructures. The energetics of test structures that were not included in the fitare equally well reproduced as those included, thus demonstrating thetransferability of the model. The simple model also gives a good description ofthe vacancy formation energy in the nonmagnetic FCC and ferromagnetic BCC ironlattices.

Optimized Orthogonal Basis Tight Binding. Application to Iron