### Session W23: Focus Session: MAG.THY IV / ab initio Studies

2:30 PM–5:30 PM, Thursday, March 16, 2006
Baltimore Convention Center Room: 320

Chair: Renat Sabiryanov, University of Nebraska, Omaha

Abstract ID: BAPS.2006.MAR.W23.3

### Abstract: W23.00003 : Embedded Clustering and Metastable Magnetism in Transition-Metal doped III-Nitrides

3:18 PM–3:30 PM

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#### Authors:

Cui Xiangyuan
(The University of Sydney)

Julia Medvedeva
(University of Missouri-Rolla)

Arthur J. Freeman
(Northwestern University)

Bernard Delley
(Paul-Scherrer-Institut)

Catherine Stampfl
(The University of Sydney)

From extensive density-functional theory calculations [1] we find that Cr atoms in GaN prefer to form embedded clusters, occupying Ga sites [2]. Significantly, for larger than 2-Cr- atom clusters, states containing antiferromagnetic coupling with net spin in the range 0.06-1.47 $\mu_{\rm B}$/Cr are favored. Similar behavior is found for Mn:GaN, and Cr:AlN and Mn:AlN. We show that various configurations may coexist leading to a strong dependence of the magnetic properties on the growth conditions. This elucidates many puzzling observations such as the 5 (20-30) times lower value of the measured magnetic moment on Cr (Mn) as compared to the theoretically predicted one for the isolated dopants. In addition to the expected ground high spin (HS) states for isolated Mn and Fe in GaN (4 $\mu_{\rm B}$/Mn and 5 $\mu_{\rm B}$/Fe), metastable low spin (LS) states (0 $\mu_{\rm B}$/Mn and 1 $\mu_{\rm B}$/Fe) are found. The transition between the HS and LS states corresponds to an intra-ionic electron transfer between the $t_2$ and $e$ orbitals, accompanied by a spin-flip process.\\ $[1]$ B. Delley, J. Jchem. Phys. {\bf 113}, 7756 (2000).\\ $[2]$ X.Y. Cui, $et\, al.$, Phys. Rev. Lett. Dec. 2005.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2006.MAR.W23.3