Fig. 3: DFT calculated pDOS at the Fermi level. | Nature Communications

Fig. 3: DFT calculated pDOS at the Fermi level.

From: Crystal and electronic facet analysis of ultrafine Ni2P particles by solid-state NMR nanocrystallography

Fig. 3: DFT calculated pDOS at the Fermi level.

a The phosphorous s-electrons pDOS distribution at the Fermi level \(N({E}_{F}({|s} > ))\) of the \((10\bar{1}0)\) terminating slab. The inset shows the relevant 54-atoms super-cell, where the dark green and light green spheres represent the surface P  and Ni  respectively, while the red and gray spheres represent the bulk Ni and P. b The s-electrons pDOS of the P(1) and P(2) atomic positions in three different configurations: the (0001 A), \((10\bar{1}0)\), and bulk Ni2P. Circles indicate the pDOS values for bulk P(1) and P(2) atoms.

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