Apostolov Angel T, Apostolova Iliana N, Wesselinowa Julia M
University of Architecture, Civil Engineering and Geodesy, 1046 Sofia, Bulgaria.
University of Forestry, 1756 Sofia, Bulgaria.
Molecules. 2025 Jul 16;30(14):2987. doi: 10.3390/molecules30142987.
Using the s-d model and Green's function theory, we investigated for the first time the electron and hole doping effects on the magnetic and optical properties of the double perovskites Ba2FeMoO6 (BFMO) and Sr2FeMoO6 (SFMO). Our aim was to find the doping ions that lead to an increase in Curie temperature TC. On the basis of a competition mechanism between spin exchange and s-d interactions, we explain at a microscopic level the decrease in magnetization and band gap energy Eg, as well as the increase in TC of BFMO and SFMO through substitution with rare earth ions at the Ba(Sr) sites. The influence of doping with K at the Ba(Sr) and Co at the Fe sites on the magnetic properties and the band gap is also discussed. A very good qualitative coincidence with the existing experimental data was observed. Moreover, we found that both and TC decrease with decreasing the size of BFMO and SFMO nanoparticles.
利用s-d模型和格林函数理论，我们首次研究了电子和空穴掺杂对双钙钛矿Ba2FeMoO6（BFMO）和Sr2FeMoO6（SFMO）的磁性和光学性质的影响。我们的目的是找到导致居里温度TC升高的掺杂离子。基于自旋交换和s-d相互作用之间的竞争机制，我们在微观层面解释了通过在Ba（Sr）位点用稀土离子替代导致BFMO和SFMO的磁化强度和带隙能量Eg降低，以及TC升高的现象。还讨论了在Ba（Sr）位点掺杂K和在Fe位点掺杂Co对磁性和带隙的影响。观察到与现有实验数据有很好的定性吻合。此外，我们发现随着BFMO和SFMO纳米颗粒尺寸的减小， 和TC均降低。
