Gladys Patricia Abdel Rahim Garzón, Jairo Arbey Rodríguez Martínez, María Guadalupe Moreno-Armenta, Miguel Espitia Rico
Hemos estudiado las propiedades estructurales y electrónicas del YxIn1- xN en las concentraciones x = 0, ¼, ½, ¾, y 1 en las estructuras B1, B2, B3 y B4. Los calculos mostraron que para el Y0.75In0.25N en la estructura B1 el compuesto es energéticamente mas favorable. Se determinó que entre 0?<~0.12 en la supercelda de (1 ×1 ×2) la estructura mas estable energéticamente es la fase B3. Adicionalmente entre ~0.12?<~0.6 concentraciones x de Ytrio el compuesto es mas favorable energéticamente en la fase B4 y finalmente entre ~0.6?<1 la fase mas estable es la B1. Adicionlamente se hallo que no existe transiciones de fase en las cuatro estructuras consideradas. La DOS y la estructura de bandas muestra que Y0.75In0.25N en las fases B1 y B3 presentan un comportamiento semiconductor con un gap de ~0.6 eV and ~0.7 eV, respectivamente mientras que Y0.75In0.25N en la fase B4 tiene un gap indirecto de ~0.8 eV
We study the structural and electronic properties of YxIn1- xN in the concentrations x = 0, ¼, ½, ¾, and 1 in the B1, B2, B3, and B4 structures. The calculations show that for Y0.75In0.25N, the B1 structure is the most energetically favorable. It was determined that between 0?<~0.12 in the (1 ×1 ×2) supercell, the most energetically stable structure is the B3 phase. Additionally, between ~0.12?<~0.6concentrations x of yttrium, the compound is most energetically favorable in the B4 phase. Technical data that are in agreement with these results were recently reported by other authors. Finally, between 0.6~?<1, the most stable phase is B1. Additionally, there is no phase transition between the four structures considered. The DOS and band structure showed that Y0.75In0.25N in the B1 and B3 phases exhibits semiconductor behavior, with a direct gap of ~0.6 eV and ~0.7 eV, respectively, while Y0.75In0.25N in the B4 phase has an indirect one of ~0.8 eV
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