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HL: Fachverband Halbleiterphysik

HL 26: Poster II

HL 26.4: Poster

Mittwoch, 11. März 2026, 09:30–11:30, P1

First Principle Calculations of Scandium-Aluminium-Nitrides — Max Großmann, Malte Grunert, and •Wichard beenken — Technische Universität Ilmenau, Institut für Physik, Theoretische Physik I, Ilmenau, Germany

We have calculated the crystal structures and optical spectra of Sc_xAl_1−xN compounds in trigonal/hexagonal and tetragonal/cubic lattices. For increasing Scandium content, we could confirm the experimentally found first order phase transition from Wurtzit to Rock-Salt structure. Furthermore we found a second order phase transition to the theoretically predicted metastable hexagonal-MgO-structure. Thereby, we studied various possible superstructures for rational Scandium to Aluminium proportions in detail. Using LDA, GW, and BSE methods, we calculated band structures and optical dielectric functions for selected Sc_xAl_1−xN compounds with high precision.

Keywords: Nitrides; Scandium; Aluminium; GW methods; DFT