Full potential-linearised augmented plane wave (FP-LAPW) method is used to study the structural, electronic, half-metallic and optical properties of \(\hbox {Ba}_{\mathrm{2}}\hbox {LuTaO}_{\mathrm{6}}\) doped with d-block atoms Co, Fe, Mn and Cr using density functional theory (DFT) technique. \(\hbox {Ba}_{\mathrm{2}}\hbox {LuTa}_{\mathrm{0.75}}\hbox {TM}_{\mathrm{0.25}}\hbox {O}_{\mathrm{6}}\) supercells were constructed by doping 3d transition metal atoms Co, Fe, Mn and Cr with 2.5% of concentration in \(\hbox {Ba}_{\mathrm{2}}\hbox {LuTaO}_{\mathrm{6}}\) host compound. The possibility of half-metallic ferromagnetism in \(\hbox {Ba}_{\mathrm{2}}\hbox {LuTa}_{\mathrm{0.75}}\hbox {TM}_{\mathrm{0.25}}\hbox {O}_{\mathrm{6}}\) (\(\hbox {TM}=\hbox {Co}\), Fe, Mn and Cr) was analysed by electronic band structure and density of state calculations. We found that \(\hbox {Ba}_{\mathrm{2}}\hbox {LuTa}_{\mathrm{0.75}}\)(Co and Cr)\(_{\mathrm{0.25}}\hbox {O}_{\mathrm{6}}\) alloys exhibit complete half-metallic characteristics with a total spin moment of 2.00 and \(1.00\, \mu _{\mathrm{B}}\) and direct band gap of \(\textit{Eg}\uparrow = 0.52\, \hbox {eV}\) and \(\textit{Eg}\downarrow = 1.60\, \hbox {eV}\), respectively. These results may be of interest for spintronics applications. Moreover, the optical properties of the material in question are also examined and discussed.

全势线性增强平面波（FP-LAPW）方法用于研究\（\ hbox {Ba} _ {\ mathrm {2}} \ hbox {LuTaO} _的结构，电子，半金属和光学性质{\ mathrm {6}} \）使用密度泛函理论（DFT）技术掺杂了d块原子Co，Fe，Mn和Cr。\（\ hbox {Ba} _ {\ mathrm {2}} \ hbox {LuTa} _ {\ mathrm {0.75}} \ hbox {TM} _ {\ mathrm {0.25}} \ hbox {O} _ {\ mathrm {6}} \）超级电池是通过将3d过渡金属原子Co，Fe，Mn和Cr掺杂浓度为2.5％的\（\ hbox {Ba} _ {\ mathrm {2}} \ hbox {LuTaO} _ { \ mathrm {6}} \）宿主化合物。\（\ hbox {Ba} _ {\ mathrm {2}} \ hbox {LuTa} _ {\ mathrm {0.75}} \ hbox {TM} _ {\ mathrm {0.25}} \中的半金属铁磁性的可能性hbox {O} _ {\ mathrm {6}} \\）（通过电子能带结构和状态密度计算来分析\（\ hbox {TM} = \ hbox {Co} \），Fe，Mn和Cr）。我们发现\（\ hbox {Ba} _ {\ mathrm {2}} \ hbox {LuTa} _ {\ mathrm {0.75}} \）（Co和Cr）\（_ {\ mathrm {0.25}} \ hbox {O} _ {\ mathrm {6}} \）合金表现出完整的半金属特性，总自旋矩为2.00和\（1.00 \，\ mu _ {\ mathrm {B}} \），直接带隙为\（\ textit {Eg} \ uparrow = 0.52 \，\ hbox {eV} \）和\（\ textit {Eg} \ downarrow = 1.60 \，\ hbox {eV} \）。这些结果对于自旋电子学应用可能是有意义的。此外，还研究和讨论了所讨论材料的光学性质。