Research on novel quantum phenomena of transition metal-doped ZrO2 nanosheets

Abstract

The spintronic properties of cubic ZrO2 ( c-ZrO2) nanosheets with intrinsic defects and transition metal (TM) elements doping have been systematically studied by first-principle calculation. The results show that impurity Fe has the lowest formation energy in each monolayer compared to other defects. The most stable (111) nanosheet, coupled with the higher defect formation energy, tends to disintegrate. Only Zr vacancy ( VZr) on the (110) surface or O vacancy ( VO) on the (111) surface can generate a ferromagnetic ground state, while other intrinsic defects cannot introduce spin polarization. Ni-doped (110) monolayer cannot introduce a local magnetic moment, while Fe and Co can. The magnetic moments produced by Fe, Co, and Ni in the (111) sheet are 2, 4, and 1 µ B, respectively. Further investigation revealed that the magnetism was mainly contributed by the d orbitals of the TM atom and the p orbitals of the surrounding O atoms. Magnetic couplings show that only Co–Co doped monolayers can produce macroscopic magnetism. These are predicted to produce TCs Curie temperature above room temperature when Co–Co distances are 5.070 and 6.209 Å on the (110) surface and 7.170 and 9.485 Å on the (111) surface. The research is beneficial to the refinement of the development of spintronics.