Effect of P impurity on NiAlΣ5 grain boundary from first-principles study
Hu Xue-Lan1, †, Zhao Ruo-Xi1, Luo Yang1, Song Qing-Gong2
       

(color online) Charge distributions of a P atom with its first nearest atoms in the case of S4 and I8. The crystal faces for panels (a) and (c) are (001), (100) for panels (b) and (d).