Periodic density functional studies on Mg(H) x -doped GaN semiconductor

Andras Stirling, Kazuya Tsujimichi, Tomonori Kanougi, Akira Endou, Ryuji Miura, Momoji Kubo, Akira Miyamoto, Yasushi Iyechika, Takayoshi Maeda

Research output: Contribution to journalArticlepeer-review


Periodic density functional calculations have been performed to study a mechanism of passivation of Mg-doped GaN by hydrogen. Optimizing different initial positions of hydrogen we found some favorable positions for the hydrogen atoms within the unit cells. We have found that the hydrogen atoms bind to the Mg in agreement with experimental findings and theoretical considerations. In addition the calculations revealed that the hydrogen atoms strongly interact with close nitrogen atoms. Our novel model of the simultaneous bond formation was supported by the charge distributions in the doped crystals.

Original languageEnglish
Pages (from-to)107-110
Number of pages4
JournalApplied Surface Science
Issue number1-2
Publication statusPublished - 1997 Sept


  • GaN
  • Mg
  • Periodic density functional calculations

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films


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