The phonon density of states and thermal conductivity of La₂Zr₂O₇ and Gd₂Zr₂O₇ are tuned to get materials with improved thermal insulation properties. In this study, pure and doped models of La₂Zr₂O₇ and Gd₂Zr₂O₇ were developed and simulated based on density functional theory. Doping Gd at La sites in La₂Zr₂O₇ was observed to modify the band structure. The density of states analysis showed that Gd d states were introduced in the band gap. With increasing Gd concentration, the band gap of La₂Zr₂O₇ was initially populated and then, a clear band gap was observed at high Gd/La ratios. Smoothness in the phonon density of states curves was observed with an increase in Gd concentration. However, irregular phonon density of states curves was obtained for the Gd₂Zr₂O₇ system. Among the simulated models, the La_16-5Gd₅Zr₁₆O₅₆ system with Gd/La ratio of 0.454 provided minimum thermal conductivity.

调节La ₂ Zr ₂ O ₇和Gd ₂ Zr ₂ O ₇的声子密度和热导率，以获得具有改善的绝热性能的材料。在这项研究中，基于密度泛函理论，开发并模拟了La ₂ Zr ₂ O ₇和Gd ₂ Zr ₂ O _7的纯掺杂模型。在La ₂ Zr ₂ O _7中的La场所掺杂Gd观察到改变带结构。态密度分析表明，带隙中引入了Gd d态。随着Gd浓度的增加，最初会填充La ₂ Zr ₂ O ₇的带隙，然后在高Gd / La比率下观察到清晰的带隙。随着Gd浓度的增加，观察到了声子密度曲线的平滑度。但是，对于Gd ₂ Zr ₂ O ₇系统，获得了不规则的声子密度曲线。在模拟模型中，Gd / La比为0.454的La _16-5 Gd ₅ Zr ₁₆ O ₅₆系统提供了最小的热导率。