Electronic and Magnetic Structure Study of NiV2O4

Abstract

Inspired by recent experiments and theoretical work on vanadium spinels, the least investigated vanadium spinel i.e. NiV2O4 has been explored theoretically in this work. The systems is found to have an optimized vanadium- vanadium distance of 2.94 Å , which is the same as the limit of itinerancy in vanadium spinels. This indicates that the system is sitting exactly at the border between metallic and insulating phase. The calculations show that there is no tetragonal distortion present in it and it would prefer normal spinel structure. The DFT calculations have been performed using GGA approximation.