First-Principles Theory of Competing Order Types, Phase Separation, and Phonon Scattering in Thermoelectric Pb-Sb-Ag-Te Alloys

S. V. Barabash, V. Ozolins, C. Wolverton

Using a first-principles cluster expansion, we shed light on the solid-state phase diagram and structure of the recently discovered high-performance thermoelectrics, Pb-Ag-Sb-Te al…