| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1799469 | Journal of Magnetism and Magnetic Materials | 2015 | 4 Pages |
•Electronic structure of AFM Shastry–Sutherland compound GB4 is calculated.•The mechanism of exchange parameters evaluation within Heisenberg model is proposed.•Calculated exchange parameters are found to be in agreement with experimental data.•Higher-order exchange interactions are important for dimer structure stabilizing.
The electronic structure of the antiferromagnetic Shastry–Sutherland compound GdB4 has been analyzed with density functional theory and the all-electron full-potential linearized augmented-plane wave (FP-LAPW) code. Different magnetic configurations, including the realistic dimer one, have been considered. The exchange interactions were found to be J1/kB=−12K and J2/kB=−2–0.8K, where, J1 and J2 are the diagonal exchange interaction and the exchange interaction along the edges of a square, respectively.
