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2010 | 118 | 2 | 307-312
Article title

Comparative Study of the Electronic Structures of Fe_3O_4 and Fe_2SiO_4

Content
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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
Year
Volume
118
Issue
2
Pages
307-312
Physical description
Dates
published
2010-08
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Document Type
Publication order reference
YADDA identifier
bwmeta1.element.bwnjournal-article-appv118n218kz
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