Ferromagnetism in Mn-doped GaN: From Clusters to Crystals

Details Ferromagnetism in Mn-doped GaN: From Clusters to Crystals Ferromagnetism in Mn-doped GaN: From Clusters to Crystals

2002-08-13

arxiv.org/abs/cond-mat/0208257v1

Physics

Condensed Matter

Materials Science

16 pages, 2 figures

Scientific paper

10.1103/PhysRevB.68.035207

The magnetic coupling between doped Mn atoms in clusters as well as crystals of GaN has been studied from first principles using molecular orbital theory for clusters and linearized muffin tin orbitals-tight binding formulation (LMTO-TB) for crystals. The calculations, based on density functional theory and generalized gradient approximation for exchange and correlation, reveal the coupling to be ferromagnetic with a magnetic moment ranging from 2.0 to 4.0 Bohr magnetons per Mn atom depending on its environment. Mn atoms also tend to cluster and bind more strongly to N atoms than to Ga atoms. The significant binding of Mn to GaN clusters further indicates that it may be possible to increase the Mn concentration in GaN by using a porous substrate that offers substantial interior surface sites.

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