Electronic Structure and Thermoelectric Properties of Co‐, Fe‐, Mn‐, and Cr‐Doped Ba 2 LuTaO 6 from Spin‐Polarized Calculations

Based on the density‐functional theory, the first‐principles spin‐polarized calculations of the electronic structure and thermoelectric characteristics of Ba 2 LuTa 0.75 TM 0.25 O 6 are presented. The results show that Ba 2 LuTa 0.75 (Co and Cr) 0.25 O 6 materials exhibit a complete half‐metallic (HM) characteristic with a total spin moment of 2.00 and 1.00 μ B and an HM flip gap of ( E g ↑ = 0.22 eV) and ( E g ↓ = 0.51 eV), respectively, whereas Ba 2 LuTa 0.75 (Fe and Mn) 0.25 O 6 materials exhibit a metallic behavior. The prediction of HM ferromagnetism with spin polarization makes these materials a good candidate for spintronics applications. Moreover, thermoelectric properties of the materials under focus are examined and discussed using a transport quasi‐classical theory.