Bulk and nano GaN: Role of Ga d states

Details Bulk and nano GaN: Role of Ga d states Bulk and nano GaN: Role of Ga d states

2007-05-23

arxiv.org/abs/0705.3434v1

Physics

Condensed Matter

Materials Science

17 pages, 7 figures

Scientific paper

10.1103/PhysRevB.76.075205

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.

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