Nonmagnetic 2p-block elements (B, C, N, and O)-doped AgCl for potential halide spintronic applications: A first-principles perspective

•The hole-mediated p–pp–p and p–dp–d interactions' coupling yields the long-range magnetic order.•The ferromagnetic coupling was observed for B-, N-, and O-doped AgCl.•The small formation energy suggests that N- and O-doped AgCl would be realized easily.

The structural, electronic, and magnetic properties of 2p-block non-metallic elements (B, C, N, and O)-doped silver chloride were investigated by using ab initio approaches. The results indicate that B, C, N, and O substitution can produce magnetism and the magnetization is mainly from the 2p component of the 2p  -block impurities. The total magnetic moments are 2.00, 3.00, 2.00, and 0.98 μBμB per 2×2×22×2×2 supercell for B, C, N, and O doping, respectively. Semiconducting, half-metallic, and nearly half-metallic magnetic states were generally observed in these cases. The ferromagnetic coupling was observed for B-, N-, and O-doped samples except for C-doped model. Thus, although the calculated magnetic moment of C-doped AgCl is 3.00 μBμB, the total net magnetic moment should be zero due to the antiferromagnetic order. Several possible explanations have been rationalized from the diversification of the electron count, the hole-mediated p–pp–p and p–dp–d interactions' coupling mechanisms, the elements' electronegativity and the relationship between guest and host atoms.