Abstract Scope |
Half-Heusler (HH) alloys are among the most well known thermoelectric (TE) materials. In this contribution, we present a detailed study of the TE properties of TiMSn (M = Ni, Pd, Pt) HH alloys using local Gaussian orbitals and hybrid density functional theory methods as implemented in the CRYSTAL code[1,2]. In addition to pure bulk systems, we aim at explaining existing discrepancies between calculations and experiment by modeling defects in the pure system at realistic dilution.
[1] R. Dovesi, A. Erba, R. Orlando, C. M. Zicovich-Wilson, B. Civalleri, L. Maschio, M. Rerat, S. Casassa, J. Baima, S. Salustro, B. Kirtman. WIREs Comput Mol Sci. 8, e1360 (2018).
[2] G. Sansone, A. Ferretti, L. Maschio, J. Chem. Phys. 147, 114101 (2017) |