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We present a theoretical study of the influence of the relativistic effectson electronic band structure and thermopower of Mg2X(X= Si, Ge, Sn)semiconductors. The full potential Korringa-Kohn-Rostoker (KKR) method is used,and the detailed comparison between the fully relativistic andsemi-relativistic electronic structure features is done. We show that thespin-orbit (S-O) interaction splits the valence band structure at Gamma pointin good agreement with the experimental data, and this effect strongly dependson X atom. The S-O modifications of the topology of the Gamma-centeredhole-like Fermi surface pockets lead to a change in electron transportproperties, which are investigated using the Boltzmann approach. In addition,the simple and efficient method is presented for the calculation of density ofstates effective mass m*, and then used to examine the impact of relativisticeffects on m*. It is found that S-O coupling of the valence bands reduceseffective mass and therefore significantly lowers the thermopower, primarily inMg2Sn, but also in Mg2Ge. A detrimental influence of the S-O interaction onthermoelectric performance of p-type Mg2X is analyzed in function oftemperature (10-900 K) and carrier concentration (10^18-10^22 cm-3).Interestingly, similar calculations in n-type Mg2X, show negligible effect ofthe S-O interaction on lowest conduction bands and consequently also on theSeebeck coefficient.

Importance of relativistic effects in electronic structure and thermopower calculations for Mg2Si, Mg2Ge and Mg2Sn