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Title: 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}
}