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 U=9 eV and Hund's-rule coupling J=0.54 eV, 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 pc=41GPa where a transition to the nonmagnetic hcp structure is predicted, in qualitative agreement with experiment(pexpc=10,...,15GPa). 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.
Quasiparticle bands and structural phase transition of iron from Gutzwiller density-functional theory / Schickling, Tobias; Bünemann, Jörg; Gebhard, Florian; Boeri, Lilia. - In: PHYSICAL REVIEW. B. - ISSN 2469-9950. - ELETTRONICO. - 93:20(2016). [10.1103/PhysRevB.93.205151]
Quasiparticle bands and structural phase transition of iron from Gutzwiller density-functional theory
BOERI, LiliaWriting – Review & Editing
2016
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 U=9 eV and Hund's-rule coupling J=0.54 eV, 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 pc=41GPa where a transition to the nonmagnetic hcp structure is predicted, in qualitative agreement with experiment(pexpc=10,...,15GPa). 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.File | Dimensione | Formato | |
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