Abstract
We use the Gutzwiller density-functional theory to calculate ground-state properties and band structures of iron in its body-centered-cubic (bcc) and hexagonal-close-packed (hcp) phases. For a Hubbard interaction and Hund's-rule coupling , we reproduce the lattice parameter, magnetic moment, and bulk modulus of bcc iron. For these parameters, bcc is the ground-state lattice structure at ambient pressure up to a pressure of where a transition to the nonmagnetic hcp structure is predicted, in qualitative agreement with experiment . The calculated band structure for bcc iron is in good agreement with ARPES measurements. The agreement improves when we perturbatively include the spin-orbit coupling.
6 More- Received 26 October 2015
- Revised 9 April 2016
DOI:https://doi.org/10.1103/PhysRevB.93.205151
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