Dresden 2026 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 19: Poster Session

MM 19.5: Poster

Dienstag, 10. März 2026, 18:00–20:00, P5

Every configuration counts: An Exact Approach to Doping Effects in AlN — •Oliver Heymer and Jens Kortus — Institute of Theoretical Physics, Freiberg, Germany

We present a new method to study doping effects within Kohn Sham density functional theory. Unlike Zungers Special quasirandom structures [1], our approach generates a complete and irreducible set of crystal structures, capturing all possible atomic configurations and making the description exact. Because we preserve full structural information, we can evaluate configurational entropies and identify the temperatures at which disordered doped AlN structures become energetically favored over the undoped material. Finally, we highlight how doping modifies the band structure and the density of states at the Fermi level.

[1] Zunger A, Wei S, Ferreira LG, Bernard JE. Special quasirandom structures. Phys Rev Lett. 1990 Jul 16;65(3):353-356. doi: 10.1103/PhysRevLett.65.353.

Keywords: Configurational Entropy; Doping Effects; Kohn-Sham Density Functional Theory; Atomic Configuration Space; Aluminum Nitride (AlN)