Comparative first-principles study of antiperovskite oxides and nitrides as thermoelectric material: multiple Dirac cones, low-dimensional band dispersion, and high valley degeneracy

Masayuki Ochi, Kazuhiko Kuroki

We perform a comparative study on thermoelectric performance of antiperovskite oxides $A{e}_{3}Tt$O and nitrides $A{e}_{3}Pn$N ($Ae=$ Ca, Sr, Ba; $Tt=$ Ge, Sn, Pb; $Pn=$ As, Sb, Bi) by mea…