Publicado

2014-11-01

A comparative study TiC/TiN and TiN/CN multilayers

Un estudio comparativo de las multicapas TIC/TiN y TiN/CN

DOI:

https://doi.org/10.15446/dyna.v81n188.41637

Palabras clave:

DFT, multilayers, electronic and structural properties. (en)
DFT, multicapas, Propiedades electrónicas y estructurales (es)

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Autores/as

  • Miguel J. Espitia-Rico Universidad Distrital Francisco José de Caldas
  • Gladys Casiano-Jiménez Universidad de Córdoba
  • César Ortega-López Universidad de Córdoba
  • Nicolás De la Espriella-Vélez Universidad de Córdoba
  • Luis Sánchez-Pacheco Universidad de Córdoba
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.
En este trabajo se hace un estudio comparativo de las multicapas TiN/CN y TiC/TiN usando el esquema ondas plana aumentadas y linealizadas y la teoría del funcional de la densidad tal como se halla implementado en el código WIEN2k. Inicialmente, se optimizaron las propiedades estructurales de las multicapas TiN/CN y TiC/TiN en volumen en la estructura NaCl y se obtuvo la energía de estado base, el módulo de volumen y la energía de cohesión. Para obtener la energía de formación, se calcula la energía total para los compuestos TiN, TiC, CN. Finalmente, se obtiene la densidad de estados los dos multicapas. El análisis de la densidad de estados revela que las multicapas poseen un comportamiento metálico que puede ser explicado por la fuerte hibridación entre los orbitales p-d de los átomos de N y Ti.

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Citas

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