A comparative study tic/tin and tin/cn multilayers

We carried out a comparative study of TiC/TiN and TiN/CN multilayers using the linearized augmented plane wave (LAPW) scheme and density functional theory as implemented in the Wien2k code. Initially, we optimized the structural properties of the TiC/TiN and TiN/CN multilayers in the volume with NaCl structure, and the ground state energy, the bulk modulus, and the cohesive energy were determined. To determine the energy of formation, the total energy for TiN, TiC, and CN compounds was calculated. Finally, we determined the DOS (density of states) of the two multilayers. The analysis of the partial density of states reveals that multilayers has metallic behavior that can be explained by the strong p–d hybridization of N and Ti atoms.

• Autores: Espitia-Rico, Miguel J.; Casiano-Jiménez, Gladys; Ortega-López, César; De la Espriella-Vélez, Nicolás; Sánchez-Pacheco, Luis
• Tipo de recurso: Article of journal
• Fecha de publicación: 2014
• Institución: Universidad Nacional de Colombia
• Repositorio: Universidad Nacional de Colombia
• Idioma: spa
• OAI Identifier: oai:repositorio.unal.edu.co:unal/52514
• Acceso en línea: https://repositorio.unal.edu.co/handle/unal/52514; http://bdigital.unal.edu.co/46859/
• Palabra clave: DFT; multilayers; electronic and structural properties.
• Rights: openAccess
• License: Atribución-NoComercial 4.0 Internacional