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cond-mat.mtrl-sci2020
Accuracy of hybrid functionals with non-self-consistent Kohn-Sham orbitals for predicting the properties of semiconductors
Jonathan M. Skelton, David S. D. Gunn, Sebastian Metz +1
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost…
cond-mat.mtrl-sci2020
Lattice dynamics of Sn(SSe) solid solutions: energetics, phonon spectra and thermal transport
Jonathan M. Skelton
Alloying is widely used as a means to fine-tune the properties of thermoelectric materials by reducing the lattice thermal conductivity. However, the effects of compositional varia…