The electronic structure, thermal and optical properties of KSr₂Nb₅O₁₅ with Bi³⁺ doping (KSN-Bi) and Y³⁺ doping (KSN-Y) are studied using first principles. When Bi³⁺ and Y³⁺ doping in the KSN, the band gap becomes smaller and satisfies to KSN > KSN-Bi > KSN-Y, the original tetragonal structure changes to be orthorhombic due to the great distortion of Nb-O octahedron affected by Bi³⁺ and Y³⁺. The specific heat capacity under constant volume C_v, specific heat capacity under constant pressure C_p, entropy S_vib, thermal expansion coefficient α(T) and volume change decreased after doping. The calculated Gibbs results suggest that KSN-Y is more stable than KSN-Bi. Furthermore, the dielectric constant is increased and the imaginary part of dielectric function decreased, while the refraction property is increased and reflectivity is decreased after Bi³⁺ and Y³⁺ doping. Both the KSN-Bi and KSN-Y show ultraviolet absorption in 100–400 nm, refractivity in 0–5 eV and reflectivity 5–8 eV. KSN-Bi and KSN-Y show optical anisotropy properties and KSN-Bi has better optical properties than that of KSN-Y.

利用第一原理研究了Bi ³⁺掺杂（KSN-Bi）和Y ³⁺掺杂（KSN-Y）的KSr ₂ Nb ₅ O ₁₅的电子结构，热学和光学性质。当在KSN中掺杂Bi ³⁺和Y ^3+时，带隙变小并满足KSN> KSN-Bi> KSN-Y时，由于受Nb-O八面体的严重畸变，原来的四方结构变为正交晶系Bi ³⁺和Y ³⁺。恒定体积C _v下的比热容，恒定压力C _p下的比热容，熵S _vib掺杂后，热膨胀系数α（T）和体积变化减小。计算得出的吉布斯结果表明，KSN-Y比KSN-Bi更稳定。此外，在Bi ³⁺和Y ³⁺掺杂之后，介电常数增加并且介电函数的虚部减小，而折射特性增加并且反射率减小。KSN-Bi和KSN-Y均显示100-400 nm的紫外线吸收，0-5 eV的折射率和5-8 eV的反射率。KSN-Bi和KSN-Y显示出光学各向异性，而KSN-Bi具有比KSN-Y更好的光学性能。