Dielectrics

Effect of substituting cobalt for nickel ions on electric field gradient in Ni$_{3-x}$Co$_x$B$_2$O$_6$

M. S. Pavlovskii, S. N. Sofronova

L. V. Kirensky Institute of Physics, Siberian Branch of the Russian Academy of Sciences, Krasnoyarsk

Abstract: Using the VASP software package, the principal components of the electric field gradient tensor for nickel and cobalt ions in Co$_3$B$_2$O$_6$, Ni$_3$B$_2$O$_6$, Co$_2$NiB$_2$O$_6$, and Ni$_2$CoB$_2$O$_6$ crystals were calculated. A comparison of the electric field gradient parameters on the Ni and Co ions in each crystal, obtained using experimental and theoretical structural data, suggests that in Ni$_2$CoB$_2$O$_6$, cobalt ions are substituted for nickel ions in the 2a crystallographic position, while in Co$_2$NiB$_2$O$_6$, cobalt ions are substituted for nickel ions in the 2a crystallographic position.

Keywords: kotoites, cationic ordering, ab initio calculations.

Received: 07.10.2025
Revised: 09.11.2025
Accepted: 12.11.2025

DOI: 10.61011/FTT.2025.11.62131.270-25

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