Structure, magnetism, and conductivity in epitaxial Ti-doped {alpha}-Fe{sub 2}O{sub 3} hematite : experiment and density functional theory calculations.
Abstract
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.
- Authors:
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC); Gepsciences Division of BES; Stanford Enviornmental Molecular Science Inst.
- OSTI Identifier:
- 914968
- Report Number(s):
- ANL/XSD/JA-58741
Journal ID: ISSN 0163-1829; PRBMDO; TRN: US200817%%41
- DOE Contract Number:
- DE-AC02-06CH11357
- Resource Type:
- Journal Article
- Journal Name:
- Phys. Rev. B
- Additional Journal Information:
- Journal Volume: 75; Journal Issue: Mar. 16, 2007; Journal ID: ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- ENGLISH
- Subject:
- 36 MATERIALS SCIENCE; DENSITY FUNCTIONAL METHOD; HEMATITE; DOPED MATERIALS; TITANIUM; MAGNETISM; EPITAXY; MORPHOLOGY; ELECTRIC CONDUCTIVITY
Citation Formats
Droubay, T, Rosso, K M, Heald, S M, McCready, D E, Wang, C M, Chambers, S A, and PNNL,. Structure, magnetism, and conductivity in epitaxial Ti-doped {alpha}-Fe{sub 2}O{sub 3} hematite : experiment and density functional theory calculations.. United States: N. p., 2007.
Web. doi:10.1103/PhysRevB.75.104412.
Droubay, T, Rosso, K M, Heald, S M, McCready, D E, Wang, C M, Chambers, S A, & PNNL,. Structure, magnetism, and conductivity in epitaxial Ti-doped {alpha}-Fe{sub 2}O{sub 3} hematite : experiment and density functional theory calculations.. United States. https://doi.org/10.1103/PhysRevB.75.104412
Droubay, T, Rosso, K M, Heald, S M, McCready, D E, Wang, C M, Chambers, S A, and PNNL,. 2007.
"Structure, magnetism, and conductivity in epitaxial Ti-doped {alpha}-Fe{sub 2}O{sub 3} hematite : experiment and density functional theory calculations.". United States. https://doi.org/10.1103/PhysRevB.75.104412.
@article{osti_914968,
title = {Structure, magnetism, and conductivity in epitaxial Ti-doped {alpha}-Fe{sub 2}O{sub 3} hematite : experiment and density functional theory calculations.},
author = {Droubay, T and Rosso, K M and Heald, S M and McCready, D E and Wang, C M and Chambers, S A and PNNL,},
abstractNote = {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.},
doi = {10.1103/PhysRevB.75.104412},
url = {https://www.osti.gov/biblio/914968},
journal = {Phys. Rev. B},
issn = {0163-1829},
number = Mar. 16, 2007,
volume = 75,
place = {United States},
year = {Fri Mar 16 00:00:00 EDT 2007},
month = {Fri Mar 16 00:00:00 EDT 2007}
}
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