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Abstract: We have studied the role of Ga 3d states in determining the properties ofbulk as well as nanoparticles of GaN using PAW potentials. A significantcontribution of the Ga d states in the valence band is found to arise from theinteraction of Ga 4d states with the dominantly N p states making up thevalence band. The errors arising from not treating the Ga 3d states as a partof the valence are found to be similar, ~ 1%, for bulk as well as fornanoclusters of GaN.



Author: Roby Cherian, Priya Mahadevan

Source: https://arxiv.org/







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