Based on the s‐d model combined with Green's function technique, the magnetization and the bandgap energy of ion‐doped nanoparticles at La sites are calculated. Due to the change of the valency of Mn ions, from to , as well as the difference between the ionic radii of the doping and host ions, the exchange interaction is modified which allows a tuning of the magnetization and the bandgap energy. For nanoparticles, the bandgap is decreased by Ag and Ba doping, whereas it is increased by K and Sr doping. Macroscopic quantities such as the magnetization and the bandgap energy are directly related to microscopic parameters of the model. The simulations are qualitatively in good agreement with the experimental data.

中文翻译：

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离子掺杂 LaMnO3 纳米粒子的带隙能

基于s-d模型结合格林函数技术，计算了La位离子掺杂纳米粒子的磁化强度和带隙能。由于 Mn 离子的化合价从 到 的变化，以及掺杂离子和主体离子的离子半径之间的差异，交换相互作用发生了改变，从而可以调节磁化强度和带隙能量。对于纳米粒子，Ag 和 Ba 掺杂会降低带隙，而 K 和 Sr 掺杂会增加带隙。磁化强度和带隙能等宏观量与模型的微观参数直接相关。模拟在质量上与实验数据非常吻合。