Calculated g -factors of 5d double perovskites Ba2NaOsO6 and

Kyo-Hoon Ahn

¹

,

Karel Pajskr

²

,

Kwan‐Woo Lee

³

et al.

Abstract

Using Wannier functions to represent the density functional results we calculate the hybridization corrections to the orbital momentum operator in the Os 5d shell of Mott insulators Ba2NaOsO6 and Ba2YOsO6. The g-factors are obtained by evaluating the spin and orbital momentum operators in the atomic ground states of the Os ion. While the hybridization corrections play minor role in d 3 ion of Ba2YOsO6 with dominant spin moment, they are instrumental for observation of nonzero g-factor of the d 1 ions of Ba2NaOsO6. In addition we analyze the exchange interactions in Ba2YOsO6 and find them consistent with the reported magnetic structure.

Spin-orbital-lattice entangled states in cubic d1 double perovskites

“…As expected, the DFT values are smaller by 25-30 % than post HF values since the latter underestimates metal-ligand covalency. The present DFT value of l for Ba 2 NaOsO 6 is close to the previous calculation, 0.536 [17]. The spinorbit coupling parameters λ SO from the ab initio calculations are also in good agreement with previous calculations [16].…”

DFT+DMFT study on soft moment magnetism and covalent bonding in SrRu2O6

“…Except for the disappearance on the MI phase from most of the coexistence region the densitydensity and Slater-Kanamori interactions lead to similar results. As expected for a d 3 system [26], the inclusion of SOI has minor effect consisting in small shift (about 0.025 eV) of the CI/MI crossover to larger J.…”

Ordering of hidden multipoles in spin-orbit entangled 5d1 Ta chlorides

“…The observed effective dipolar moments (peff) yield geff = 0.13 (0.14), which yield γ = 0.81 (0.79) for Cs2TaCl6, (Rb2TaCl6) ( Table 1), indicating that as much as 80% of the orbital moment compensates the spin moment. We note that, even for Ba2NaOsO6 with the minimum effective moment among 5d 1 double perovskite oxides known so far, γ is as small as ~ 0.5 [15].…”

“…The substantially reduced moment, as compared with those of 5d 1 double perovskite oxides, should reflect the very small hybridization with ligands expected for the chlorides. The effect of hybridization is described by a parameter γ, which multiplies the Leff = 1 component, giving g = 2(1 -γ)/3 [15]. The observed effective dipolar moments (peff) yield geff = 0.13 (0.14), which yield γ = 0.81 (0.79) for Cs2TaCl6, (Rb2TaCl6) ( Table 1), indicating that as much as 80% of the orbital moment compensates the spin moment.…”