Regensburg 2025 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 58: Nitrides: Preparation and Characterization II
HL 58.1: Talk
Friday, March 21, 2025, 09:30–09:45, H14
Random Alloy and Ordered Phases of Cubic Indium Gallium Nitride From a First-Principle Perspective — •Jan M. Waack1,2, Markus Kremer1,2, Nils Andre Schäfer1,2, Michael Czerner1,2, and Christian Heiliger1,2 — 1Institut für theoretische Physik, Justus-Liebig-Universität Gießen, Germany — 2Center for Materials Research (LaMa), Justus-Liebig-Universität Gießen, Germany
Although the miscibility gap in cubic zincblende indium gallium nitride (InxGa1−xN) has been overcome, the specific role of ordered phases in this process remains unclear. First-principle density functional theory calculations provide a reference point for addressing this question. Ordered phases, such as CuPt-type and chalcopyrite-type structures, exhibit unique structural and electronic properties that differentiate them significantly from the random alloy. An understanding of these distinctive features of ordered phases provides a basis for their experimental identification.
We present a comprehensive data set on key structural parameters, including lattice constants and bond lengths, as well as elastic properties such as elastic constants and phonon modes. Furthermore, we explore electronic properties including the band gap and Bloch spectral function using ab-initio approaches such as LDA-1/2 and the mBJ functional. The presented insights into the physical properties of ordered phases and the random alloy offer a robust foundation for their experimental detection and further exploration.
Keywords: DFT; InGaN; (In,Ga)N; bandgap; CPA