Based on the density‐functional theory, the first‐principles spin‐polarized calculations of the electronic structure and thermoelectric characteristics of Ba₂LuTa_0.75TM_0.25O₆ are presented. The results show that Ba₂LuTa_0.75(Co and Cr)_0.25O₆ 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 Ba₂LuTa_0.75(Fe and Mn)_0.25O₆ 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.

中文翻译：

---

通过自旋极化计算得出的Co，Fe，Mn和Cr掺杂Ba2LuTaO6的电子结构和热电性质

基于密度泛函理论，提出了Ba ₂ LuTa _0.75 TM _0.25 O ₆的电子结构和热电特性的第一性原理自旋极化计算。结果表明，巴₂的LUTa _0.75（Co和Cr）的_0.25 ö ₆的材料表现出与2.00和1.00μ的总自旋矩一个完整的半金属（HM）特性_乙和的（一个HM倒装间隙Ê_克↑= 0.22 eV）和（E _g ↓= 0.51 eV），而Ba ₂ LuTa _0.75（Fe和Mn）_0.25 O_6种材料表现出金属行为。对具有自旋极化的HM铁磁性的预测使这些材料成为自旋电子学应用的良好选择。此外，重点研究了材料的热电特性，并使用准准经典理论进行了讨论。