Phys. Rev. Lett. 72, 3389–3392 (1994)VO2: Peierls or Mott-Hubbard? A view from band theoryReceived 24 November 1993; published in the issue dated 23 May 1994 The electronic and structural properties of VO2 across its metal-insulator transition are studied using the local-density approximation. Band theory finds a monoclinic distorted ground state in good agreement with experiment, and an almost open gap to charge excitations. Although rigid criteria for distinguishing correlated from band insulators are not available, these findings suggest that VO2 may be more bandlike than correlated. © 1994 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.72.3389
DOI:
10.1103/PhysRevLett.72.3389
PACS:
71.30.+h, 61.50.Ks, 71.25.Tn
See AlsoComment: T. M. Rice, H. Launois, and J. P. Pouget, Comment on "VO2: Peierls or Mott-Hubbard? A View from Band Theory", Phys. Rev. Lett. 73, 3042 (1994). Comment: Renata M. Wentzcovitch, Werner W. Schulz, and Philip B. Allen, Wentzcovitch et al. Reply, Phys. Rev. Lett. 73, 3043 (1994). |
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.