Electronic properties of defects inWeyl semimetal tantalum arsenide

Fu Yan-Long^{1, 2}, Li Chang-Kai^{1, 2}, Zhang Zhao-Jun^{1, 2}, Sang Hai-Bo^{1, 2}, Cheng Wei^{1, 2, 4, †}, Zhang Feng-Shou^{1, 2, 3, ‡}

(color online) Established super crystal structures of Ta₃₂As₃₂, I_H, V_Ta, V_As, H_Ta, and H_As. Inserting one gray H atom to the cell center results in defective structure I_H, removing one of the green Ta and red As atom results in the two defective structures V_Ta and V_As in near the center of the cell, and the substitutional H atom on a green Ta site and on a red As site results in the two defective structures H_Ta and H_As in near the center of the cell.