| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5389712 | Chemical Physics Letters | 2006 | 5 Pages |
Abstract
We propose a practical algorithm for calculating Heisenberg exchange integrals J in multispin systems using broken-symmetry methods. Because the Heisenberg J values are critical to the low-lying energy levels and the magnetic properties, this generalized spin-projection (GP) method will be important to evaluate the J values from density-functional theory (DFT) calculations.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
M. Shoji, K. Koizumi, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi,