Magnetic metastability in tetrahedrally bonded magnetic III-nitride semiconductors

X. Y. Cui*, B. Delley, A. J. Freeman, C. Stampfl

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

99 Scopus citations


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 (4μB/Mn and 5μB/Fe), there are also metastable low spin states (0μB/Mn and 1μB/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 corresponds to an intraionic transfer of two electrons between the t2 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.

Original languageEnglish (US)
Article number016402
JournalPhysical review letters
Issue number1
StatePublished - 2006

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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