Structural and electronic properties of AlN, GaN and InN, and band offsets at AlN/GaN (101̄0) and (0001) interfaces

A. Satta, Vincenzo Fiorentini, Andrea Bosin, F. Meloni, David Vanderbilt

Research output: Contribution to journalConference article

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Ab initio local-density-functional calculations are presented for bulk AlN, GaN, and InN in the wurtzite, zincblende, and rocksalt structures. Structural transition pressures and deformation potentials of electronic gaps are investigated. In addition, we study the band offset at the polar (0001) and non-polar (101̄0) AlN/GaN interfaces. Within AlN-on-GaN epitaxial conditions, we obtain valence-band offset values close to 0.7 eV for both interfaces. From the macroscopic field appearing along the growth direction of the polar interface (tentatively attributed to AlN macroscopic polarization), an estimate of the macroscopic dielectric constant of GaN is extracted. All calculations employed conjugate-gradient total-energy minimizations, ultrasoft pseudopotentials, and plane waves at 25 Ryd cutoff.

Original languageEnglish (US)
Pages (from-to)515-520
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
StatePublished - Jan 1 1996
Externally publishedYes
EventProceedings of the 1995 MRS Fall Meeting - Boston, MA, USA
Duration: Nov 26 1995Dec 1 1995


All Science Journal Classification (ASJC) codes

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

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