Ab initio calculation of spin gap behavior in CaV4 O9
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
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
Published In
Journal of the Physical Society of Japan
DOI
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
APA
Chicago
ICMJE
MLA
NLM
Hellberg, C. S., Pickett, W. E., Boyer, L. L., Stokes, H. T., & Mehl, M. J. (1999). Ab initio calculation of spin gap behavior in CaV4 O9 . 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 CaV4 O9 .” 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 CaV4 O9 . 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 CaV4 O9 .” 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 CaV4 O9 . Journal of the Physical Society of Japan. 1999 Jan 1;68(11):3489–3492.
Published In
Journal of the Physical Society of Japan
DOI
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