Structure, Magnetism and Conductivity in Epitaxial Ti-doped -Fe2O3 Hematite: Experiment and density functional theory calculations.

Journal Article · Fri Mar 16 00:00:00 EDT 2007 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.75.104412· OSTI ID:908939

Droubay, Timothy C.; Rosso, Kevin M.; Heald, Steve M.; Mccready, David E.; Wang, Chong M.; Chambers, Scott A.

We explore the feasibility of growing epitaxial Ti-doped -Fe2O3 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 likely, and is expected to yield interesting and useful magnetic and electronic properties. However, we find 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.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 908939
• Report Number(s): PNNL-SA-48675; PRBMDO; 13492; TRN: US200722%%822
• Journal Information: Physical Review, B: Condensed Matter, Vol. 75, Issue 10; ISSN 0163-1829
• Publisher: American Physical Society (APS)
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
HEMATITE
MAGNETISM
EPITAXY
TITANIUM
DOPED MATERIALS
DENSITY FUNCTIONAL METHOD
MOLECULAR STRUCTURE
Environmental Molecular Sciences Laboratory