This title appears in the Scientific Report :
2014
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevB.90.155133 in citations.
Please use the identifier: http://hdl.handle.net/2128/8475 in citations.
Electronic and magnetic properties of the Ti$_{5}$O$_{9}$ Magnéli phase
Electronic and magnetic properties of the Ti$_{5}$O$_{9}$ Magnéli phase
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 compar...
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Personal Name(s): | Slipukhina, Ivetta (Corresponding Author) |
---|---|
Ležaić, M. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; PGI-1 |
Published in: | Physical Review B Physical review / B, 90 90 (2014 2014) 15 15, S. 155133 155133 |
Imprint: |
College Park, Md.
APS
2014
|
DOI: |
10.1103/PhysRevB.90.155133 |
Document Type: |
Journal Article |
Research Program: |
Frontiers of charge based Electronics |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/8475 in citations.
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. |