Charge-orbital Ordering, Magnetic State, and Exchange Couplings in Quasi-One-Dimensional Vanadate V6O13

Charge and orbital ordering, magnetic state, exchange couplings in quasi-one-dimensional vanadate V 6 O 13 , a potential cathode material for Li-ion batteries, are investigated using the density functional theory with Coulomb interaction correction method (DFT + U ). While difference between $${{t}_{{2g}}}$$ occupancies of 4+ (with nominal $$3{{d}^{1}}$$ electronic configuration) 5+ ions is large gives direct evidence charge screening so effective that total $$3d$$ disproportionation rather small. Our results show occupied states single V–V layer form spin-singlet molecular orbital, while rest half structurally distinct double layers order antiferromagnetically low-temperature insulating phase . We conclude metal-insulator transition properties involve spin-Peierls assisted by ordering concomitant distortions crystal structure.