Ab initio calculation of spin gap behavior in CaV4O9

被引：35

作者：

Hellberg, CS ^{[1
]}

Pickett, WE

Boyer, LL

Stokes, HT

Mehl, MJ

机构：

[1] USN, Res Lab, Ctr Computat Mat Sci, Washington, DC 20375 USA

[2] Univ Calif Davis, Dept Phys, Davis, CA 95616 USA

[3] Brigham Young Univ, Dept Phys & Astron, Provo, UT 84602 USA

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 1999年 / 68卷 / 11期

关键词：

CaV4O9; spin gap; density functional theory; superexchange; magnetic susceptibility;

D O I：

10.1143/JPSJ.68.3489

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页码：3489 / 3492

页数：4

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