Bulk and nanoscale GaN: Role of Ga d states

Cherian, Roby ; Mahadevan, Priya (2007) Bulk and nanoscale GaN: Role of Ga d states Physical Review B: Condensed Matter and Materials Physics, 76 (7). Article ID 075205. ISSN 2469-9950

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Official URL: http://journals.aps.org/prb/abstract/10.1103/PhysR...

Related URL: http://dx.doi.org/10.1103/PhysRevB.76.075205


We have studied the role of Ga 3d states in determining the properties of bulk as well as nano-GaN using projected augmented wave potentials. A significant contribution of the Gad states in the valence band is found to arise from interaction of Ga 4d states with the dominantly N p states making up the valence band. The errors in the calculated lattice constant 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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