We present first-principles calculations for stress-induced defects in the thermoelectric material ${\mathrm{Sb}}_2{\mathrm{Te}}_3.$ We focused on the antisite defect, vacancies, and combinations thereof. Our calculated formation energies are in good agreement with experimentally obtained data. We also studied the effect of hydrostatic pressure and uniaxial stress on these formation energies. Both hydrostatic pressure and uniaxial stress are found to lower the formation energies of the antisite defects, suggesting a structural transition at high pressures. The relation to experiments is also discussed.

• Received 15 July 2003

DOI:https://doi.org/10.1103/PhysRevB.68.205207