Band structure, optical properties and infrared spectrum of glycine-sodium nitrate crystal

Glycirie-sodium nitrate, GSN, crystals were grown from a stoichiometric solution by slow cooling technique and were characterized by optical absorption and FTIR spectroscopy. The data collected by FTIR were compared with the vibrational spectrum theoretically obtained by using DMol code in the local density approximation LDA. Moreover, the crystal band structure, the density of states, and the optical absorption data were calculated by using the CASTEP code within the framework of LDA and the generalized gradient approximation GGA. The calculations are in good agreement with the structure and properties of GSN; e.g., the optical transparency in visible region, the low density, the insulate character, and the bipolar form of glycine molecule. (c) 2007 Elsevier B.V. All rights reserved.