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Ab initio calculation of spin gap behavior in CaV4O9

Publication ,  Journal Article
Hellberg, CS; Pickett, WE; Boyer, LL; Stokes, HT; Mehl, MJ
Published in: Journal of the Physical Society of Japan
January 1, 1999
Published version (DOI)

Second neighbor dominated exchange coupling in CaV4O9 has been obtained from ab initio density functional (DF) calculations. A DF-based self-consistent atomic deformation model reveals that the nearest neighbor coupling is small due to strong cancellation among the various superexchange processes. Exact diagonalization of the predicted Heisenberg model yields spin-gap behavior in good agreement with experiment. The model is refined by fitting to the experimental susceptibility. The resulting model agrees very well with the experimental susceptibility and triplet dispersion.

Duke Scholars

Michael J Mehl
Author Michael J Mehl Thomas Lord Department of Mechanical Engineering and Materia ...

Published In

Journal of the Physical Society of Japan

DOI

10.1143/JPSJ.68.3489

ISSN

0031-9015

Publication Date

January 1, 1999

Volume

68

Issue

11

Start / End Page

3489 / 3492

Related Subject Headings

  • General Physics
  • 51 Physical sciences
  • 49 Mathematical sciences
  • 02 Physical Sciences
  • 01 Mathematical Sciences
 

Citation

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Hellberg, C. S., Pickett, W. E., Boyer, L. L., Stokes, H. T., & Mehl, M. J. (1999). Ab initio calculation of spin gap behavior in CaV4O9. Journal of the Physical Society of Japan, 68(11), 3489–3492. https://doi.org/10.1143/JPSJ.68.3489
Hellberg, C. S., W. E. Pickett, L. L. Boyer, H. T. Stokes, and M. J. Mehl. “Ab initio calculation of spin gap behavior in CaV4O9.” Journal of the Physical Society of Japan 68, no. 11 (January 1, 1999): 3489–92. https://doi.org/10.1143/JPSJ.68.3489.
Hellberg CS, Pickett WE, Boyer LL, Stokes HT, Mehl MJ. Ab initio calculation of spin gap behavior in CaV4O9. Journal of the Physical Society of Japan. 1999 Jan 1;68(11):3489–92.
Hellberg, C. S., et al. “Ab initio calculation of spin gap behavior in CaV4O9.” Journal of the Physical Society of Japan, vol. 68, no. 11, Jan. 1999, pp. 3489–92. Scopus, doi:10.1143/JPSJ.68.3489.
Hellberg CS, Pickett WE, Boyer LL, Stokes HT, Mehl MJ. Ab initio calculation of spin gap behavior in CaV4O9. Journal of the Physical Society of Japan. 1999 Jan 1;68(11):3489–3492.

Published In

Journal of the Physical Society of Japan

DOI

10.1143/JPSJ.68.3489

ISSN

0031-9015

Publication Date

January 1, 1999

Volume

68

Issue

11

Start / End Page

3489 / 3492

Related Subject Headings

  • General Physics
  • 51 Physical sciences
  • 49 Mathematical sciences
  • 02 Physical Sciences
  • 01 Mathematical Sciences