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Computational simulation of the CrN - FCC structure; Simulación computacional de la estructura FCC del CrN

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Author(s): ALEXANDER RUDEN MUÑOZ | JUAN MANUEL GONZALEZ CARMONA | ELISABET RESTREPO PARRA

Journal: Informador Técnico
ISSN 0122-056X

Volume: 77;
Issue: 1;
Start page: 11;
Date: 2013;
Original page

Keywords: CrN | Hybridization | Computational simulation.

ABSTRACT
CrN thin films were synthesized via Magnetron Sputtering deposition technique on (111) oriented Silicon substrates. Coatings were analyzed by using X-ray Diffraction (XRD) and Raman spectroscopy, determining the cubic phase for the ceramic compound. Computational simulation of the CrN cubic crystallographic structure, performed by using Density Functional Theory (DFT), showed stability by the sum of Mulliquen charges equal to zero and compound hybridization with characteristic sp molecular orbitals and the identification of the p molecular orbital component from the nitrogen.
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