Predicting the optimized thermoelectric performance of MgAgSb
  Using first-principles method and Boltzmann theory, we provide an accurate prediction of the electronic band structure and thermoelectric transport properties of alpha-MgAgSb. Our calculations demonstrate that only when an appropriate exchange-correlation functional is chosen can we correctly reproduce the semiconducting nature of this compound. By fine tuning the carrier concentration, the thermoelectric performance of alpha-MgAgSb can be significantly optimized, which exhibits a strong temperature dependence and gives a maximum ZT value of 1.7 at 550 K. 
C. Y. Sheng, H. J. Liu, D. D. Fan, L. Cheng, J. Zhang J. Wei, J. H.   Liang, P. H. Jiang, J. Shi
cond-mat.mtrl-sci