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 densityfunctional 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 highorder 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
 EPrint:
 11 pages, 1 figure