Cubic interaction parameters fort2gWannier orbitals

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 : intraorbital 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 (∼ 25% for BaOsO 3 ; ∼ 12% if screening is included), but less important for 3d orbitals (∼ 6% for SrVO 3 ; ∼ 1% if screened).

ComDMFT: A massively parallel computer package for the electronic structure of correlated-electron systems

“…Here we note that Slater parameterization of Coulomb interaction tensor is an approximation by assuming full rotation symmetry. Another parameterization including crystal field splitting effect is also possible [101]. For the system without spin-orbit coupling,…”

Nematic and superconducting order in a three‐band model for the iron superconductors

“…We enforce the relation that is valid for rotational symmetry and can at best be considered as a rough guide in the lattice case (see Ref. () for a recent instructive study in cubic compounds). In principle, the interaction parameters can be computed ab initio , e.g., within the constraint random phase approximation (cRPA) ().…”

Short review of high-pressure crystal growth and magnetic and electrical properties of solid-state osmium oxides

“…Further studies on a possible solid solution between the cubic compounds BaOsO 3 and BaRuO 3 may provide direct evidence of the possible quantum behavior. In addition, the electronic state of the cubic BaOsO 3 was theoretically studied by Jung and Lee [108], Zhong et al [109], and Ribic et al [110] after the compound was first synthesized, thereby contributing to the understanding of the nature of 5d electrons in a cubic perovskite.…”