Magnetic Metastability in Tetrahedrally Bonded Magnetic III-Nitride Semiconductors

X. Y. Cui, B. Delley, A. J. Freeman, C. Stampfl
2006 Physical Review Letters  
Results of density-functional calculations for isolated transition metal (TM V; Cr; Mn; Fe; Co; Ni on cation sites) doped GaN demonstrate a novel magnetic metastability in dilute magnetic semiconductors. In addition to the expected high spin ground states (4 B =Mn and 5 B =Fe), there are also metastable low spin states (0 B =Mn and 1 B =Fe)-a phenomenon that can be explained in simple terms on the basis of the ligand field theory. The transition between the high spin and low spin states
more » ... spin states corresponds to an intraionic transfer of two electrons between the t 2 and e orbitals, accompanied by a spin-flip process. The results suggest that TM-doped wideband semiconductors (such as GaN and AlN) may present a new type of light-induced spin-crossover material.
doi:10.1103/physrevlett.97.016402 pmid:16907389 fatcat:amggykwocfbghc5kixko3bzlzy