<div class="csl-bib-body">
<div class="csl-entry">Ribic, T., Assmann, E., Tóth, A., & Held, K. (2014). Cubic interaction parameters for t₂g Wannier orbitals. <i>Physical Review B</i>, <i>90</i>(16). https://doi.org/10.1103/physrevb.90.165105</div>
</div>
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dc.identifier.issn
2469-9950
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/157515
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dc.description.abstract
Many-body calculations for multi-orbital systems at present typically employ Slater or Kanamori interactions
which implicitly assume a full rotational invariance of the orbitals, whereas the real crystal has a lower symmetry.
In cubic symmetry, the low-energy t2g orbitals have an on-site Kanamori interaction, albeit without the constraint
U = U
+ 2J implied by spherical symmetry (U is the intra-orbital interaction, U
is the interorbital interaction,
J is Hund's exchange). Using maximally localizedWannier functions we show that deviations from the standard,
spherically symmetric interactions are indeed significant for 5d orbitals (∼25% for BaOsO3; ∼12% if screening
is included) but are less important for 3d orbitals (∼6% for SrVO3; ∼1% if screened).
en
dc.language.iso
en
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dc.relation.ispartof
Physical Review B
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dc.subject
Condensed Matter Physics
en
dc.subject
Electronic, Optical and Magnetic Materials
en
dc.title
Cubic interaction parameters for t₂g Wannier orbitals