We calculate the structural and magnetic properties of iron crystals with body-centered-cubic and face-centered-cubic structures using an approach that combines the tight-binding formalism with the Stoner model of itinerant ferromagnetism. We determine the Slater-Koster parametrization of the tight-binding Hamiltonian using ab initio density-functional band-structure calculations for bulk Fe. Our Hamiltonian gives the bcc structure of Fe as the equilibrium phase, and correctly reproduces structural energy differences between bcc and fcc Fe, as well as the stable magnetic states. The predicted lattice constant, cohesive energy, bulk modulus, and magnetic moment are in good agreement with experimental data.

• Received 12 June 1992

DOI:https://doi.org/10.1103/PhysRevB.47.95