Structure, magnetism, and conductivity in epitaxial Ti-doped {alpha}-Fe{sub 2}O{sub 3} hematite: Experiment and density functional theory calculations

Journal Article · Thu Mar 01 00:00:00 EST 2007 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PHYSREVB.75.104412· OSTI ID:20957767

Droubay, T; Rosso, K M; Chambers, S A ^[1]; Heald, S M ^[2]; McCready, D E; Wang, C M ^[3]

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1. Fundamental Science Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States)
2. Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439 (United States)
3. Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States)

We explore the feasibility of growing epitaxial Ti-doped {alpha}-Fe{sub 2}O{sub 3} hematite in which Ti(IV) substitutes for Fe(III) preferentially in one magnetic sublattice but not the other. Such a structure has been predicted by first-principles theory to be energetically favorable, and is expected to yield interesting and useful magnetic and electronic properties. However, we find experimentally that a majority of Ti dopants disperse and occupy random cation sites in both magnetic sublattices. Density functional theory predicts that the magnetically ordered and magnetically random structures are nearly isoenergetic.

• OSTI ID: 20957767
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 75, Issue 10; Other Information: DOI: 10.1103/PhysRevB.75.104412; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ANTIFERROMAGNETIC MATERIALS
CATIONS
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ELECTRIC CONDUCTIVITY
EPITAXY
FERRITES
HEMATITE
IRON OXIDES
LAYERS
MAGNETISM
RANDOMNESS
SPIN
TITANIUM