Comparative Study of the Electronic Structures of Fe_3O_4 and Fe_2SiO_4

• Authors: P. Piekarz , A. Oleś , K. Parlinski
• Languages of publication: EN

Abstracts

EN

The electronic properties of two spinels Fe_3O_4 and Fe_2SiO_4 are studied by the density functional theory. The local Coulomb repulsion U and the Hund exchange J between the 3d electrons on iron are included. For U = 0, both spinels are half-metals, with the minority t_{2g} states at the Fermi level. Magnetite remains a metal in a cubic phase even at large values of U. The metal-insulator transition is induced by the X_3 phonon, which lowers the total energy and stabilizes the charge-orbital ordering. Fe_2SiO_4 transforms to a Mott insulating state for U > 2 eV with a gap Δ_g ~ U. The antiferromagnetic interactions induce the tetragonal distortion, which releases the geometrical frustration and stabilizes the long-range order. The differences of electronic structures in the high-symmetry cubic phases and the distorted low-symmetry phases of both spinels are discussed.

Keywords

EN

71.27.+a; 71.30.+h; 71.38.-k

Discipline

• 71.30.+h: Metal-insulator transitions and other electronic transitions
• 71.27.+a: Strongly correlated electron systems; heavy fermions
• 71.38.-k: Polarons and electron-phonon interactions(see also 63.20.K- Phonon interactions in lattice dynamics)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2010
• Volume: 118
• Issue: 2
• Pages: 307-312

Dates

published

2010-08

Contributors

author

P. Piekarz

• Institute of Nuclear Physics, Polish Academy of Sciences, E. Radzikowskiego 152, PL-31-342 Kraków, Poland

author

A. Oleś

• Institute of Nuclear Physics, Polish Academy of Sciences, E. Radzikowskiego 152, PL-31-342 Kraków, Poland

author

K. Parlinski

• Institute of Nuclear Physics, Polish Academy of Sciences, E. Radzikowskiego 152, PL-31-342 Kraków, Poland

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Identifiers

DOI

10.12693/APhysPolA.118.307