Structural parameters, band-gap bowings and phase diagrams of zinc-blende Sc1-xInxP ternary alloys: A FP-LAPW study

Using first-principles total-energy calculations, we investigate the structural, electronic and thermodynamic properties of the cubic Sc 1-xInxP semiconducting alloys. The calculations are based on the fullpotential linearized-augmented plane wave (FP-LAPW) method within density functional theory (DFT). The exchange-correlation effect is treated by both local-density approximation (LDA) and generalizedgradient approximation (GGA). In the latter approach, both Perdew-Burke-Ernzerhof (PBE) and EngelVosko (EV) functional of the exchange-correlation energy were used. The effect of atomic composition on structural parameters, band-gap energy, mixing enthalpy and phase diagram was analyzed for x = 0, 0.25, 0.5, 0.75, 1. Lattice constant, bulk modulus, and band-gap energy for zinc-blende Sc1-xIn xP alloys show nonlinear dependence on the aluminium composition x. Deviations of the lattice constant from Vegard's law, and deviations of the bulk modulus and band-gap energy from linear concentration dependence (LCD) were found.

• Autores: López Pérez, William; Simon Olivera, Nicolás; González García, Alvaro; Molina Coronell, Javier; González Hernández, Rafael J.
• Tipo de recurso: Article of journal
• Fecha de publicación: 2013
• Institución: Corporación Universidad de la Costa
• Repositorio: REDICUC - Repositorio CUC
• Idioma: eng
• OAI Identifier: oai:repositorio.cuc.edu.co:11323/818
• Acceso en línea: https://hdl.handle.net/11323/818; https://doi.org/10.1016/j.jallcom.2013.03.108; https://repositorio.cuc.edu.co/
• Palabra clave: Density Functional Calculations; Electronic Properties; Structural Properties; Thermodynamic Properties
• Rights: openAccess
• License: Atribución – No comercial – Compartir igual