Abstract
Iterant electrons exist in the f and d states of ZnO:Sm with point defects (VZn, Hi), which are often overlooked. Moreover, p-type ZnO is difficult to realize. To solve such problems, this study adopts the first-principles generalized gradient approximation (GGA + U) plane wave supersoft pseudopotential method to construct a ZnO:Sm system with point defects (VZn, Hi). The stability and conductivity of the doped system and the new magnetic mechanism are studied under a biaxial strain. Result shows that the Zn34SmHiO36 system has the lowest formation energy, simplest doping, lowest binding energy, and highest stability and is a relatively p-typed system when the Sm–H spacing is closer compared with the Zn34SmHiO36 systems with different Sm–H spacings. The hole conductivity of the Zn34SmHiO36-doped system in the z-axis direction is high when no external strain is applied. The result demonstrates that the Zn34SmHiO36 system is magnetic. The charge transfer from s state of single ion Sm to f and d states of Sm causes magnetism in the doped system, which differs from the traditional theory of orbital hybrid coupling and double exchange magnetic source between distinct ions. The Sm-4f and Sm-5d states in the Zn34SmHiO36 system have itinerant and local electron properties, which affect the magnetic source and p-type of the system. This work has certain reference value for the design and preparation of new ZnO magnetoelectric-integrated functional materials.
Published Version
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