International Conference on Superlattices, Nano-Structures and Nano-Devices, İstanbul, Turkey, 30 July - 04 August 2006, vol.4, pp.234-236
The brief results of the first-principles ground-state total energy calculations for aliminium nitrat(AlN) in zincblende and rocksalt structures are presented. Structural, elastic, and electronic calculations are performed using the SIESTA method with norm-conserving pseudopotentials. The obtained results are compared with the available experimental and other theoretical data, and the agreement is, generally, quite good. (c) 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.