Abstract Stability and magnetic property analysis have been done for 3d transition metal doped rutile TiO2 using density functional theory. Applying spin polarized density of states calculation and spin-spin interaction study wherever possible, it has been seen that among all the 3d transition metal dopants only Fe doping can induce ferromagnetism in the TiO2 system. Anti-ferromagnetic spin ordering has been seen for Mn and Cu doped rutile TiO2. Though Mo is not a 3d transition metal but is from the next series and shows favorable ferromagnetic spin ordering. For the purpose of increasing the ferromagnetic ordering in the systems, co-doping studies have been performed for Cu–Mn, Cu–Fe and Fe–Mo co-doped systems. For the above three co-doped systems, it has been seen that even those elements whose solo-doping shows anti-ferromagnetic ordering (Mn, Cu) can generate long range cooperative type ferromagnetic ordering after co-doping. So co-doping can be used as an interesting and useful tool to increase ferromagnetic ordering of diluted magnetic semiconductor oxide systems.

中文翻译：

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增强过渡金属共掺杂金红石 TiO2 的稳定性和铁磁性能

摘要 利用密度泛函理论对3d过渡金属掺杂的金红石TiO2进行了稳定性和磁性分析。尽可能应用自旋极化态密度计算和自旋-自旋相互作用研究，已经看到在所有 3d 过渡金属掺杂剂中，只有 Fe 掺杂可以在 TiO2 系统中诱导铁磁性。已发现 Mn 和 Cu 掺杂的金红石 TiO2 具有反铁磁自旋排序。虽然 Mo 不是 3d 过渡金属，但来自下一个系列并显示出有利的铁磁自旋排序。为了增加系统中的铁磁排序，已经对 Cu-Mn、Cu-Fe 和 Fe-Mo 共掺杂系统进行了共掺杂研究。对于上述三种共掺杂体系，可以看出，即使是那些单独掺杂的元素也表现出反铁磁有序（Mn，Cu)在共掺杂后可以产生长程协同型铁磁有序。因此，共掺杂可用作一种有趣且有用的工具，以增加稀磁半导体氧化物系统的铁磁排序。