dc.creator | López Pérez, William | |
dc.creator | Simon Olivera, Nicolás | |
dc.creator | González García, Alvaro | |
dc.creator | Molina Coronell, Javier | |
dc.creator | González Hernández, Rafael J. | |
dc.date.accessioned | 2018-11-09T19:46:14Z | |
dc.date.available | 2018-11-09T19:46:14Z | |
dc.date.issued | 2013 | |
dc.identifier.issn | 09258388 | |
dc.identifier.uri | http://hdl.handle.net/11323/818 | |
dc.description.abstract | 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. | spa |
dc.language.iso | eng | eng |
dc.publisher | Journal Of Alloys And Compounds | eng |
dc.rights | Atribución – No comercial – Compartir igual | eng |
dc.subject | Density Functional Calculations | eng |
dc.subject | Electronic Properties | eng |
dc.subject | Structural Properties | eng |
dc.subject | Thermodynamic Properties | eng |
dc.title | Structural parameters, band-gap bowings and phase diagrams of zinc-blende Sc1-xInxP ternary alloys: A FP-LAPW study | eng |
dc.type | Article | eng |
dc.identifier.doi | https://doi.org/10.1016/j.jallcom.2013.03.108 | |