A comparative study TiC/TiN and TiN/CN multilayers
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| Formato: | Artículo científico |
| Lenguaje: | en |
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Universidad Nacional de Colombia
2014
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| _version_ | 1876439371993841664 |
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| author | Miguel J. Espitia-Rico |
| author_facet | Miguel J. Espitia-Rico |
| contents | A comparative study TiC/TiN and TiN/CN multilayers Miguel J. Espitia-Rico Gladys Casiano-Jiménez César Ortega-López Nicolás De la Espriella-Vélez Luis Sánchez-Pacheco Ingeniería DFT DFT multilayers multilayers electronic and structural properties We carried out a comparative study of TiC/TiN and TiN/CN multil ayers 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 g round state energy, the bulk modulus, and the cohesive energy w ere determined. To determine the energy of formation, the total ene rgy 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 mult ilayers has metallic behavior that can be explained by the strong p–d hybri dization of N and Ti atoms. 2014 artículo científico 0012-7353 https://www.redalyc.org/articulo.oa?id=49632758021 en http://www.redalyc.org/revista.oa?id=496 Dyna application/pdf Universidad Nacional de Colombia Dyna (Colombia) Num.188 Vol.81 |
| format | Artículo científico |
| id | redalyc_49632758021 |
| institution | Redalyc |
| language | en |
| publishDate | 2014 |
| publisher | Universidad Nacional de Colombia |
| spellingShingle | A comparative study TiC/TiN and TiN/CN multilayers Miguel J. Espitia-Rico Ingeniería DFT DFT multilayers multilayers electronic and structural properties A comparative study TiC/TiN and TiN/CN multilayers Miguel J. Espitia-Rico Gladys Casiano-Jiménez César Ortega-López Nicolás De la Espriella-Vélez Luis Sánchez-Pacheco Ingeniería DFT DFT multilayers multilayers electronic and structural properties We carried out a comparative study of TiC/TiN and TiN/CN multil ayers 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 g round state energy, the bulk modulus, and the cohesive energy w ere determined. To determine the energy of formation, the total ene rgy 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 mult ilayers has metallic behavior that can be explained by the strong p–d hybri dization of N and Ti atoms. 2014 artículo científico 0012-7353 https://www.redalyc.org/articulo.oa?id=49632758021 en http://www.redalyc.org/revista.oa?id=496 Dyna application/pdf Universidad Nacional de Colombia Dyna (Colombia) Num.188 Vol.81 |
| title | A comparative study TiC/TiN and TiN/CN multilayers |
| topic | Ingeniería DFT DFT multilayers multilayers electronic and structural properties |
| url | https://www.redalyc.org/articulo.oa?id=49632758021 |