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Super‐Superexchange Influence on Magnetic Ordering in Ni 3 B 2 O 6 Kotoite
Author(s) -
Sofronova Svetla.,
Nazarenko Ilya I.
Publication year - 2019
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201900060
Subject(s) - superexchange , wien2k , ab initio , condensed matter physics , ab initio quantum chemistry methods , crystallography , chemistry , materials science , electronic structure , ferromagnetism , physics , local density approximation , molecule , organic chemistry
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 Ni 3 B 2 O 6 . The superexchange (Ni‐O‐Ni) and super‐superexchange interactions (Ni‐O‐B‐O‐Ni) are calculated, a magnetic ordering model is proposed.