Show simple item record

dc.creatorLópez Pérez, William
dc.creatorSimon Olivera, Nicolás
dc.creatorGonzález García, Alvaro
dc.creatorMolina Coronell, Javier
dc.creatorGonzález Hernández, Rafael J.
dc.date.accessioned2018-11-09T19:46:14Z
dc.date.available2018-11-09T19:46:14Z
dc.date.issued2013
dc.identifier.issn09258388
dc.identifier.urihttp://hdl.handle.net/11323/818
dc.description.abstractUsing 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.isoengeng
dc.publisherJournal Of Alloys And Compoundseng
dc.relation.ispartofDOI: 10.1016/j.jallcom.2013.03.108eng
dc.rightsAtribución – No comercial – Compartir igualeng
dc.subjectDensity Functional Calculationseng
dc.subjectElectronic Propertieseng
dc.subjectStructural Propertieseng
dc.subjectThermodynamic Propertieseng
dc.titleStructural parameters, band-gap bowings and phase diagrams of zinc-blende Sc1-xInxP ternary alloys: A FP-LAPW studyeng
dc.typeArticleeng


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record