C. J. F. Solano, A. Costales, E. Francisco, A. Martín Pendás, Miguel A. Blanco1, K.-C. Lau, H. He, Ravindra Pandey2
CMES-Computer Modeling in Engineering & Sciences, Vol.24, No.2&3, pp. 143-156, 2008, DOI:10.3970/cmes.2008.024.143
Abstract The buckling of hexagonal layers in bulk and nanostructures of AlN is analyzed in the framework of atomistic and first principles techniques. At ambient conditions, the wurtzite structure (B4) of AlN consists of buckled hexagons. On the other hand, a non-buckled Bk structure is found to be metastable at zero pressure, being favored at higher pressures. It is suggested that the energy ordering of B4 and Bk may change in finite systems; an assertion tested in this study by considering finite slabs, nanobelts, and nanorings, and comparing the results with the previous studies on small clusters,… More >
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