Bulk and nano GaN: Role of Ga d states

Roby Cherian; Priya Mahadevan

doi:10.1103/PhysRevB.76.075205

Bulk and nano GaN: Role of Ga d states

Materials Science 2009-11-13 v1

Authors: Roby Cherian , Priya Mahadevan

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Abstract

We have studied the role of Ga 3d states in determining the properties of bulk as well as nanoparticles of GaN using PAW potentials. A significant contribution of the Ga d states in the valence band is found to arise from the interaction of Ga 4d states with the dominantly N p states making up the valence band. The errors arising from not treating the Ga 3d states as a part of the valence are found to be similar, ~ 1%, for bulk as well as for nanoclusters of GaN.

Keywords

gan ga 3d states valence band paw potentials nanoparticles electronic structure

Cite

@article{arxiv.0705.3434,
  title  = {Bulk and nano GaN: Role of Ga d states},
  author = {Roby Cherian and Priya Mahadevan},
  journal= {arXiv preprint arXiv:0705.3434},
  year   = {2009}
}

Comments

17 pages, 7 figures

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