Mapping the magnetic exchange interactions from first principles: Anisotropy anomaly and application to Fe, Ni, and Co
Abstract
Mapping the magnetic exchange interactions from model Hamiltonian to density-functional theory is a crucial step in multiscale modeling calculations. Considering the usual magnetic force theorem but with arbitrary rotational angles of the spin moments, a spurious anisotropy in the standard mapping procedure is shown to occur provided by bilinear like contributions of high-order spin interactions. The evaluation of this anisotropy gives a hint on the strength of nonbilinear terms characterizing the system under investigation.
- Publication:
-
Physical Review B
- Pub Date:
- November 2010
- DOI:
- 10.1103/PhysRevB.82.180404
- arXiv:
- arXiv:1010.0273
- Bibcode:
- 2010PhRvB..82r0404L
- Keywords:
-
- 75.30.-m;
- 73.22.-f;
- 75.70.-i;
- Intrinsic properties of magnetically ordered materials;
- Electronic structure of nanoscale materials: clusters nanoparticles nanotubes and nanocrystals;
- Magnetic properties of thin films surfaces and interfaces;
- Condensed Matter - Materials Science;
- Condensed Matter - Mesoscale and Nanoscale Physics
- E-Print:
- 11 pages, 1 figure