Home
For authors
Submission status

Archive
Archive (English)
Current
   Volumes 93-112
   Volumes 113-119
      Volume 119
      Volume 118
      Volume 117
      Volume 116
      Volume 115
      Volume 114
      Volume 113
Search
VOLUME 116 (2022) | ISSUE 12 | PAGE 853
Charge-orbital ordering, magnetic state, and exchange couplings in quasi-one-dimensional V6O13
Abstract
Charge and orbital ordering, magnetic state, and exchange couplings in quasi-one-dimensional vanadate V6O13, a potential cathod material for Li-ion batteries, are investigated using the density functional theory with Coulomb interaction correction method (DFT + U). While the difference between t2g orbital occupancies of V4+ (with a nominal 3d1 electronic configuration) and V5+ ions is large and gives direct evidence for charge and orbital ordering, the screening is so effective that the total 3d charge disproportionation is rather small. Our results show that the occupied t2g states of V4+ ions in the single V-V layer form a spin-singlet molecular orbital, while the rest half of V4+ ions in the structurally distinct double V-V layers order antiferromagnetically in the low-temperature insulating phase of V6O13. We conclude that the metal-insulator transition and low-temperature magnetic properties of V6O13 involve the spin-Peierls transition assisted by orbital ordering and concomitant distortions of the crystal structure.