Theoretical and Experimental Study of CaMgSi Thermoelectric Properties.

Pure CaMgSi was successfully synthesized by mechanical milling, followed by spark plasma sintering. Rietveld refinement was used to calculate the structural parameters, where a crystallite size ( D XRD ) of 79 nm was estimated. This value was confirmed by the Williamson-Hall analysis. Transmission electron microscopy was used to analyze the microstructure, revealing the presence of extensive interfaces, nanoparticles, and a high crystallinity. First-principles calculations were performed with the WIEN2k package, finding a band gap of 0.27 eV. The thermoelectric properties were determined combining experimental measurements and theoretical results from the BoltzTraP code. The highest value of the electronic figure of merit ( ZT e ) was 1.67 at 415 K. However, when the lattice thermal contribution ( k L ) is considered, the highest value of the figure of merit ( ZT ) was 0.144 at 644 K.