Super-Superexchange Influence on Magnetic Ordering in Ni3B2O6 Kotoite

Sofronova, SN; Nazarenko, II . PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 10.1002/pssb.201900060

Using ab initio software package WIEN2k, the calculations of electronic propertiesand of the energies of various magnetically ordered structures are carried out and possible mechanisms of magnetic ordering are analyzed in Ni3B2O6. The superexchange (Ni‐O‐Ni) and super‐superexchange interactions (Ni‐O‐B‐O‐Ni) are calculated, a magnetic ordering model is proposed.