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Rare-earth monopnictides have attracted much attention due to their unusualelectronic and topological properties for potential device applications. Here,we study rock-salt structured lanthanum monopnictides LaX (X = P, As) bydensity functional theory (DFT) simulations. We show systematically that ameta-GGA functional combined with scissor correction can efficiently andaccurately compute electronic structures on a fine DFT $k$-grid, which isnecessary for converging thermoelectric calculations. We also show that strainengineering can effectively improve thermoelectric performance. Under theoptimal condition of 2% tensile strain and carrier concentration$n=3\times10^{20}~\textrm{cm}^{-3}$, LaP at temperature 1200 K can achieve afigure of merit $ZT$ value $>2$, which is enhanced by 90% compared to theunstrained value. With carrier doping and strain engineering, lanthanummonopnictides thereby could be promising high-temperature thermoelectricmaterials.

First-Principles Study of Strain Effect on Thermoelectric Properties of LaP and LaAs