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First-principles study of acceptor Li/Ag/Cu doping and Zn vacancy on the magnetic mechanism of ZnO and the universality of itinerant electrons
Materials Today Communications ( IF 3.7 ) Pub Date : 2020-12-03 , DOI: 10.1016/j.mtcomm.2020.101944
Qingyu Hou , Shulin Sha

Li/Ag/Cu doping and Zn vacancies have been theoretically and experimentally shown to induce ZnO to have room-temperature ferromagnetism. However, the source and mechanism of magnetic properties of such doped systems remain unclear. Previous researchers believe that all oxygen ions are negative divalent ions, as the basic assumption of the double-exchange interaction model, but no reasonable theoretical explanation has been put forward. Experimental control of Zn vacancies in ZnO is also challenging, but first principles can solve such problems. In this work, based on the generalized gradient approximation plane wave ultrasoft pseudopotential + U method under the framework of spin density functional theory, we used first principles to study the effect of the magnetic source and mechanism of Li/Ag/Cu doping and Zn vacancy on ZnO. We found that in addition to O2– ions, some O1– ions also existed in all doping systems. These ions had the dual-nature universality of itinerant electrons (donors) and local electrons (acceptors). The itinerant electrons in the Zn14LiO16, Zn14AgO16, and Zn14CuO16 systems further possessed the same spin. Compared with Zn14LiO16, Zn14AgO16, and Zn14CuO16 systems under the same doping amount, our results showed that the magnetic properties of Zn28Li2O32, Zn28Ag2O32, and Zn28Cu2O32 systems all increased. The Zn28Li2O32 system was found to be highly advantageous as a ferromagnetic functional material, which can guide the study of the magnetic source and mechanism of ZnO and similar oxide semiconductors through itinerant electrons.



中文翻译:

Li / Ag / Cu掺杂和锌空位对ZnO磁性机理和流动电子的普遍性的第一性原理研究

从理论上和实验上已经证明Li / Ag / Cu掺杂和Zn空位会诱导ZnO具有室温铁磁性。但是,这种掺杂系统的磁性能的来源和机理仍不清楚。以前的研究人员认为,所有氧离子都是负二价离子,是双交换相互作用模型的基本假设,但没有提出合理的理论解释。ZnO中锌空位的实验控制也具有挑战性,但首要原理可以解决此类问题。在这项工作中,基于自旋密度泛函理论框架下的广义梯度近似平面波超软伪势+ U方法,我们使用第一原理研究了磁源的影响以及Li / Ag / Cu掺杂和Zn空位的机理在ZnO上。在所有的掺杂系统中都存在2-离子,一些O 1-离子。这些离子具有流动电子(施主)和局部电子(受主)的双重性质。Zn 14 LiO 16,Zn 14 AgO 16和Zn 14 CuO 16体系中的巡回电子进一步具有相同的自旋。在相同的掺杂量下,与Zn 14 LiO 16,Zn 14 AgO 16和Zn 14 CuO 16体系相比,我们的结果表明Zn 28 Li 2 O 32的磁性,Zn 28 Ag 2 O 32和Zn 28 Cu 2 O 32体系均增加。锌28 Li 2 O 32体系作为铁磁功能材料具有很高的优势,可以通过流动电子引导对ZnO和类似氧化物半导体的磁源和机理的研究。

更新日期:2020-12-06
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