Charge order and spin-singlet pairs formation in Ti4O7

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dc.creatorLeonov, I.
dc.creatorYaresko, A. N.
dc.creatorAntonov, V. N.
dc.creatorSchwingenschlögl, U.
dc.creatorEyert, V.
dc.creatorAnisimov, V. I.
dc.date2005-08-16
dc.date.accessioned2026-07-07T08:24:27Z
dc.date.available2026-07-07T08:24:27Z
dc.descriptionCharge ordering in the low-temperature triclinic structure of titanium oxide (Ti4O7) is investigated using the local density approximation (LDA)+U method. Although the total 3d charge separation is rather small, an orbital order parameter defined as the difference between t2g occupancies of Ti$^{3+}$ and Ti$^{4+}$ cations is large and gives direct evidence for charge ordering. Ti 4s and 4p states make a large contribution to the static "screening" of the total 3d charge difference. This effective charge screening leads to complete loss of the disproportionation between the charges at 3+ and 4+ Ti sites. The occupied t2g states of Ti$^{3+}$ cations are predominantly of $d_{xy}$ character and form a spin-singlet molecular orbital via strong direct antiferromagnetic exchange coupling between neighboring Ti(1) and Ti(3) sites, whereas the role of superexchange is found to be negligible.
dc.description6 pages, 4 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0508378
dc.identifierhttp://arxiv.org/abs/cond-mat/0508378
dc.identifierJ. Phys.: Condens. Matter 18, 10955-10964 (2006)
dc.identifierdoi:10.1088/0953-8984/18/48/022
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/136343
dc.subjectStrongly Correlated Electrons
dc.subjectMaterials Science
dc.titleCharge order and spin-singlet pairs formation in Ti4O7
dc.typetext

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