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Electronic and magnetic structure of Fe3O4/BiFeO3 multiferroic superlattices: First principles calculations
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10.1063/1.4755805
/content/aip/journal/jap/112/6/10.1063/1.4755805
http://aip.metastore.ingenta.com/content/aip/journal/jap/112/6/10.1063/1.4755805

Figures

Image of FIG. 1.
FIG. 1.

The supercell structure of Fe3O4/BFO (001): model (a) contains theinterfaces of Fe(A)−BiO and Fe2O4(B)−FeO2; model (b) contains the interfaces of Fe(A)−FeO2 and Fe2O4(B)−BiO. The left/right side is the Fe3O4/BFO, respectively. The red spheres stand for oxygen atoms, the purple spheres are Bi atoms, the green/blue spheres are Fe(A)/Fe(B) atoms of Fe3O4 and the orange spheres are Fe atoms in BFO.

Image of FIG. 2.
FIG. 2.

PDOS obtained for the fully relaxed model (a) of Fe3O4/BFO(001) superlattice. (a) The blue/red line stands for Fe(A)/Fe(B) atoms; (b) the blue/red line stands for O atoms at the different sites. The Fermi energy is indicated by the vertical dashed line and the Fermi level is set to 0 eV.

Image of FIG. 3.
FIG. 3.

PDOS obtained for the fully relaxed model (a) of Fe3O4/BFO(001) superlattice. (a) PDOS of Fe, the blue/red line stands for Fe atoms with up spin and down spin; (b) PDOS of O1 atoms out of the planar at the octahedral site; (c) PDOS of O2 atoms in the planar at the octahedral site; (d) PDOS of Bi ions, the blue (red)/brown (dark green) line stands for the 6 s/6p states of different sites. The Fermi energy is indicated by the vertical dashed line and the Fermi level is set to 0 eV.

Image of FIG. 4.
FIG. 4.

PDOS obtained for the fully relaxed model (b) of Fe3O4/BFO(001) superlattice. (a) The blue/red line stands for Fe(A)/Fe(B) atoms; (b) the blue/red line are O atoms at the different sites. The Fermi energy is indicated by the vertical dashed line and the Fermi level is set to 0 eV.

Image of FIG. 5.
FIG. 5.

PDOS obtained for the fully relaxed model (b) of Fe3O4/BFO(001) superlattice. (a) PDOS of Fe, the blue/red line stands for Fe atoms with up spin and down spin; (b) PDOS of O1 atoms out of the planar at the octahedral site; (c) PDOS of O2 atoms in the planar at the octahedral site; (d) PDOS of Bi ions, the blue (brown)/red (dark green) line stands for the 6s/6p states at different sites. The Fermi energy is indicated by the vertical dashed line and the Fermi level is set to 0 eV.

Tables

Generic image for table
Table I.

The calculated magnetic moment mB) of per atom including Fe and O in model (a) of the Fe3O4/BFO (001) superlattice.

Generic image for table
Table II.

The calculated magnetic moment mB) of per atom including Fe and O in model (b) of the Fe3O4/BFO (001) superlattice.

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/content/aip/journal/jap/112/6/10.1063/1.4755805
2012-09-27
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic and magnetic structure of Fe3O4/BiFeO3 multiferroic superlattices: First principles calculations
http://aip.metastore.ingenta.com/content/aip/journal/jap/112/6/10.1063/1.4755805
10.1063/1.4755805
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