Table 1 Nearest- and third-neighbor exchange interactions from ab-initio calculation results (in meV)

From: Optical detection of bond-dependent and frustrated spin in the two-dimensional cobalt-based honeycomb antiferromagnet Cu3Co2SbO6

  

In-plane first nearest-neighbor exchange interactions (in meV)

 

A1

B1

C1

A2

B2

C2

A3

B3

C3

Total

J1

−1.085

0.468

0.776

0.066

5.481

−2.603

0.027

−4.171

0

−1.040

K1

0.559

−1.652

0

0.196

−3.117

0

−0.278

2.085

0

−2.207

Г1

−0.243

0

0

0

0

0

0

0

0

−0.243

  

In-plane third nearest-neighbor exchange interactions (in meV)

J3

−0.036

0

1.681

-

-

-

-

-

-

1.664

K3

0.015

0

0

-

-

-

-

-

-

0.015

Г3

−0.011

0

0

-

-

-

-

-

-

−0.011

  1. Here J, K, and Γ denote the isotropic Heisenberg, anisotropic Kitaev, and the symmetric anisotropy interaction terms, respectively. The numerals 1, 2, and 3 denotes intersite, two-hole, and cyclic exchange processes, respectively. A, B, and C refers t2g - t2g, t2g - eg, and eg - eg exchange processes, respectively25. The on-site Coulomb potential on Co d- and O p-orbitals, Hund’s coupling on Co d- and O p-orbitals, and the crystal-field splitting within the Co d-orbitals were chosen to be 6 eV, 4 eV, 1.2 eV, 1 eV, and 1.022 eV, respectively. The parameters were specifically set to match the calculated optically excited energies with the experimental observations. The hopping parameters employed here are listed in the Supplementary information (Supplementary Note 1).