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The point defects to realize the monolayer NiZr transition from ferromagnetism to ferrimagnetism
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DOI：10.1088/1402-4896/ae6425.png)
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Abstract
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The point defects play an important role in regulating material properties, realizing deep control of material structure and properties, and endowing materials with unique functionality and application potential. NiZr alloy is not only a structural material, but also a functional material. It is widely used in electronic functional materials, sensors and energy devices because of its good magnetic, mechanical, thermal, electrical, hydrogen storage and catalytic properties. However, in the process of preparation, device assembly and practical application, the generation of defects is inevitable due to the influence of environmental factors. It is found that point defects lead to the local potential of monolayer NiZr, which leads to the transition from ferromagnetism to ferrimagnetism. It was found that when the defect structure existed, the monolayer NiZr changed from ferromagnetism to ferrimagnetism, and the magnetic moments of VNi, VZr, VNi-Zr, and VZr-Ni are 0.74 mu B, 9.95 mu B, 1.89 mu B, and 16.03 mu B, respectively. The reason for the change of magnetic moment is that the electronic properties are affected by the defect structure, and the electronic properties are changed. The VNi defect leads to the band transition of monolayer NiZr to form a bipolar semiconductor. The VZr defect leads to the enhancement of the electron localization of the monolayer NiZr. The VNi-Zr defect leads to the formation of a smaller direct band gap semiconductor in the monolayer NiZr. The VZr-Ni defects induce the transformation of monolayer NiZr to half-metal, which enhances the magnetic properties of monolayer NiZr. The local characteristics of the electronic structure shows that in the monolayer NiZr electronic system, the localization of the outer electrons of the Zr atom is stronger than that of the outer electrons of the Ni atom, and the distribution of the charge density in the defect region mainly depends on the electronic orbital distribution of the Ni atom and the Zr atom. The results provide a theoretical basis for the properties of NiZr.
Keywords:
NiZr
point defect
electronic properties
ferromagnetism
localized charge
electron-orbit coupling
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