Quasiparticle bands and structural phase transition of iron from Gutzwiller density-functional theory

Tobias Schickling, Joerg Buenemann, Florian Gebhard, Lilia Boeri

Publikation: Beitrag in einer FachzeitschriftArtikelForschungBegutachtung

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=9eV and Hund's-rule coupling J=0.54eV, 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.
Originalspracheenglisch
Aufsatznummer205151
FachzeitschriftPhysical Review / B
Jahrgang93
DOIs
PublikationsstatusVeröffentlicht - 2016

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Density functional theory
Iron
Phase transitions
density functional theory
iron
Band structure
Ground state
Magnetic moments
Crystal lattices
Lattice constants
ground state
Orbits
Elastic moduli
bulk modulus
lattice parameters
magnetic moments
orbits
Experiments
interactions

Fields of Expertise

  • Advanced Materials Science

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Quasiparticle bands and structural phase transition of iron from Gutzwiller density-functional theory. / Schickling, Tobias; Buenemann, Joerg; Gebhard, Florian; Boeri, Lilia.

in: Physical Review / B, Jahrgang 93, 205151, 2016.

Publikation: Beitrag in einer FachzeitschriftArtikelForschungBegutachtung

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AU - Boeri, Lilia

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AB - 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=9eV and Hund's-rule coupling J=0.54eV, 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.

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JO - Physical Review / B

JF - Physical Review / B

SN - 1098-0121

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