Magnetic coupling and site occupancy of impurities in Fe3Al
Abstract
Theoretical electronic-structure calculations have been carried out to examine the site occupancy of 3d transition-metal impurities in Fe3Al. Our studies based on the first-principles gradient-corrected density-functional formalism and carried over representative clusters show that the site occupancy is related to the strength and the nature of magnetic interactions. Impurities to the left of Fe couple antiferromagnetically to Fe and prefer FeI sites while the impurities to the right (Co and Ni) couple ferromagnetically and prefer FeII sites. The nature of coupling between impurities, Fe and Al sites is examined and its implications on controlling the magnetic behavior is highlighted.
- Publication:
-
Physical Review B
- Pub Date:
- December 2001
- DOI:
- 10.1103/PhysRevB.64.224419
- Bibcode:
- 2001PhRvB..64v4419R
- Keywords:
-
- 75.50.Bb;
- 71.15.Nc;
- 31.15.Ar;
- 73.22.-f;
- Fe and its alloys;
- Total energy and cohesive energy calculations;
- Ab initio calculations;
- Electronic structure of nanoscale materials: clusters nanoparticles nanotubes and nanocrystals