Dresden 2026 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 26: Poster II

HL 26.49: Poster

Wednesday, March 11, 2026, 09:30–11:30, P1

Calculation of thermodynamic potentials and heat capacities of ScN , YN and Au₂InYb — •Clemens Vogel and Jens Kortus — TU Bergakademie Freiberg, Institut für Theoretische Physik

ScN and YN can be incorporated in AlN to improve piezoelectric pro-perties and electromechanical coupling. The Heusler phase Au₂InYb is of interest due to its potential for thermoelectric properties. In this work we computed the thermodynamic potentials, the entropy, the specific heat capacities C_p and C_V, and the thermal expansion coefficient. The calculations were performed using DFT/DFPT in Quantum ESPRESSO (PBE-XC) using the quasi-harmonic approximation for phonons. C_p and C_V were determined over the range of 3-600 K, as well as entropy and thermal expansion coefficient; C_p exceeds the Dulong-Petit limit. For Au₂InYb, the projected density of states was also calculated, which reveals a strong 4f density of states near the Fermi level and indicating valence fluctuation (in agreement with experimental findings); the calculated heat capacities agree very well with the experimental measurements.

Keywords: density functional theory; heat capacity; thermal properties; nitrides; phonons