High temperature ferromagnetism in Fe-doped ZnO: A density functional investigation

D. Karmakar, I. Dasgupta, G. P. Das, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


The electronic structure and related magnetic properties of Fe-doped ZnO system is analyzed in presence of both O- and Zn-vacancy in the framework of TB-LMTO-ASA method within LSDA. Although for the Fe-doped ZnO system, the ground state is antiferromagnetic, in presence of O-and Zn-vacancy the magnetic mechanism is drastically altered. Utilizing the two-centered tight binding model of Anderson and Hasegawa, we have investigated the nature of the two competing interactions : antiferromagnetic super-exchange versus ferromagnetic double-exchange interactions, as a function of the Fe-Fe separation by supercell calculations. The results reveal that for obtaining long-range half-metallic ferromagnetism, Zn-vacancy is more crucial than O-vacancy.

Original languageEnglish
Pages (from-to)2119-2122
Number of pages4
JournalMaterials Transactions
Issue number8
Publication statusPublished - 2007 Aug
Externally publishedYes


  • Diluted magnetic semiconductors
  • Electronic structure
  • Ferromagnetism
  • Half-metallicity
  • Iron-doped ZnO

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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