Journal Article

FZJ-2015-02362

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Electronic and magnetic properties of the Ti$_{5}$O$_{9}$ Magnéli phase

Slipukhina, I. (Corresponding Author)FZJ* ; Ležaić, M.FZJ*

2014
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/8475  doi:10.1103/PhysRevB.90.155133

Abstract: Structural, electronic, and magnetic properties of Ti5O9 have been studied by ab initio methods in low-, intermediate-, and high-temperature phases. We have found the charge and orbital order in all three phases to be nonunique, and the formation of Ti3+−Ti3+ bipolaronic states less likely as compared to Ti4O7. Several quasidegenerate magnetic configurations were calculated to have different width of the band gap, suggesting that the reordering of the unpaired spins at Ti3+ ions might at least partially be responsible for the changes in conductivity of this material.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)

Research Program(s):

1. 421 - Frontiers of charge based Electronics (POF2-421) (POF2-421)

Appears in the scientific report 2014

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Database coverage:
; ; ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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