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A polarization propagation mechanism of Fe and Cu atoms co-doped in two-dimensional-Si3N4

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Extraordinary electron-spin polarization, magnetic anisotropy, and d electron location arise from strong correlation effects induced by Fe and Cu atoms doped into two dimensional (2D) Si3N4 honeycomb structures. When an… Click to show full abstract

Extraordinary electron-spin polarization, magnetic anisotropy, and d electron location arise from strong correlation effects induced by Fe and Cu atoms doped into two dimensional (2D) Si3N4 honeycomb structures. When an Fe atom is embedded to replace a Si atom, the emergence of intricate transport phenomena can be shown, such as the presence of an energy band structure, magnetic anisotropy, and spin-polarization propagation. Here, we investigated electronic structures with strong correlation effects using first-principles calculations. Spin data revealed that Fe preferentially selected the nearest-neighbour N atom to establish the spin-polarization propagation direction. Cu positioned in a next-near neighbour site increased the spin order and d electron location. We proposed the use of spin-polarization to examine special magnetic anisotropy in 2D wide energy bandgap materials.

Keywords: doped two; polarization; polarization propagation; atoms doped; spin polarization

Journal Title: New Journal of Chemistry
Year Published: 2020

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