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Cubic interaction parameters for t2g Wannier orbitals

Authors :
Ribic, T.
Assmann, E.
Toth, A.
Held, K.
Source :
Phys. Rev. B 90, 165105 (2014)
Publication Year :
2014

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 $t_{2g}$ orbitals have an on-site Kanamori interaction, albeit without the constraint $U = U' + 2J$ implied by spherical symmetry ($U$: intra-orbital interaction, $U'$: inter-orbital interaction, $J$: Hund's exchange). Using maximally localized Wannier functions we show that deviations from the standard, spherically symmetric interactions are indeed significant for $5d$ orbitals ($\sim25%$ for BaOsO$_3$ ; $\sim12%$ if screening is included), but less important for $3d$ orbitals ($\sim6\%$ for SrVO$_3$; $\sim1\%$ if screened).<br />Comment: 9 pages, 3 figures, 6 tables; as published

Details

Database :
arXiv
Journal :
Phys. Rev. B 90, 165105 (2014)
Publication Type :
Report
Accession number :
edsarx.1405.7232
Document Type :
Working Paper
Full Text :
https://doi.org/10.1103/PhysRevB.90.165105