Structural, electronic and thermoelectric properties of topological semimetal lanthanum monopnicitide LaBi

Abstract

The structural, electronic and thermoelectric properties of LaBi have been studied using density functional theory (DFT) combined with semiclassical Boltzmann transport theory. The exchange and correlation (XC) effects have been treated using local density approximation (LDA) including spin-orbit coupling (SOC). In the present work, we have determined the topological character of LaBi, which is in agreement with available theoretical and experimental studies. The elastic constants such as Bulk modulus, Young modulus, Poisson's ratio and shear anisotropy factor have been calculated to check the mechanical stability. The thermoelectric transport parameters such as Seebeck coefficient, Power factor, electrical and thermal conductivity are calculated as a function of temperature and chemical potential. The values of power factor and lattice thermal conductivity are found to be 1.34×1013 WK−2m−1sec−1 and 4.20 Wm−1K−1, respectively, at T=1000 K. The calculated value of figure of merit ZT is 0.42 at T=1000 K, suggesting that LaBi may be used as an effective thermoelectric material for high temperature applications.