First-principles studies of GaN(0001) heteroepitaxy on ZrB2(0001)

P. L. Liu, Andrew Chizmeshya, John Kouvetakis, I. S T Tsong

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36 Scopus citations


We conduct first-principles total-energy density functional calculations to study the heteroepitaxial growth behavior of GaN(0001) on ZrB2(0001) substrates. Using repeated free-surface terminated slabs, our calculated surface energies suggest that the ZrB2(0001) surface is Zr terminated. The relative stability of six different models of the GaN(0001)/ZrB2(0001) interface is examined as a function of the chemical potentials of Ga and Zr, and the most favorable interface consists of tetrahedrally coordinated N with one Ga-N bond and three N-Zr bonds. This interface structure gives rise to N-polarity in the GaN epitaxial film. Both of these findings agree with previously reported experimental results.

Original languageEnglish (US)
Article number245335
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number24
StatePublished - Dec 15 2005

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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