Abstract
ABSTRACTIn this paper, we present the results of our first-principles quantum mechanical studies of the electronic structure, geometry, and linear and nonlinear optical (NLO) properties of tetrahedral Gam Nm (m=1, 4, 7, 17) atomic clusters. Our calculated results suggest that the linear and NLO properties both exhibit a strong dependence upon cluster size and shape (geometry). However, the size- and the geometry-dependences are more pronounced for the NLO properties than for the linear optical properties. For clusters containing equal numbers of Ga and N atoms, an open-structure with no network-forming ring has a much larger second-order NLO coefficient than a cluster with a closed ring structure.
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