The defect structure leads to the fracture and recombination of chemical bonds, lattice distortion, electron localization, etc., which has a significant improvement on the physical properties of materials, and give them new functions. The unique structure of Fe2Ge forms the surface structure of Ge end face and Fe end face in the direction of (001), but the surface is easy to form defect structure, and affecting its properties. It is found that the spin direction of Ge atom is opposite to the spin direction of Fe atom in perfect Fe2Ge (001) surface structure. When there is VGe defect, the magnetic moments of the perfect Fe2Ge (001) surface and Fe atoms are enhanced. When there are VFe, VFe-Ge and VGe-Fe defects, the magnetic moments of defects Fe2Ge (001) surface and Fe atoms are weakened. The reason is that the spin state electrons of Fe atoms induce Ge atoms to produce spin electrons, which forms a synergistic spin effect. The Hirshfeld Charge distribution and charge spin of Fe and Ge atoms are affected by the local potential field, Ge atoms are excited with spin direction of Fe atoms with VFe and VFe-Ge, and Ge atoms induce magnetic moments with spin direction of Fe atoms with VGe and VGe-Fe. The effects mechanism is that the five orbitals dzz, dxy, dzy, dzx and dxx-yy of Fe atom are greatly affected by the structure of the defect under the action of crystal field, while the s, px, py and pz orbitals are less affected. In VGe and VFe-Ge defects, the spin splitting of the d orbitals is larger to form a larger magnetic moment. In VFe and VGe-Fe defects, the d orbital spin splitting is smaller, and resulting in a smaller magnetic moment. The s, px, py and pz of Ge atoms are greatly affected, the spin splitting of pz is larger than that of px and py orbitals, and indicating that the spin of Ge atoms mainly comes from pz orbitals.
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