Magnetic interactions in a proposed diluted magnetic semiconductor(Ba_(1-x)K_x)(Zn_(1-y)Mn_y)_2P_2

By using first-principles electronic structure calculations, we have studied the magnetic interactions in a proposed BaZn_2P_2-based diluted magnetic semiconductor(DMS). For a typical compound Ba(Zn_(0.944)Mn_(0.056))_2P_2 with only spin doping, due to the superexchange interaction between Mn atoms and the lack of itinerant carriers, the short-range antiferromagnetic coupling dominates. Partially substituting K atoms for Ba atoms, which introduces itinerant hole carriers into the p orbitals of P atoms so as to link distant Mn moments with the spin-polarized hole carriers via the p–d hybridization between P and Mn atoms, is very crucial for the appearance of ferromagnetism in the compound. Furthermore, applying hydrostatic pressure first enhances and then decreases the ferromagnetic coupling in(Ba0.75 K0.25)(Zn_(0.944)Mn_(0.056))_2P_2 at a turning point around 15 GPa, which results from the combined effects of the pressure-induced variations of electron delocalization and p–d hybridization. Compared with the BaZn_2 As_2-based DMS, the substitution of P for As can modulate the magnetic coupling effectively. Both the results for BaZn_2 P_2-based and BaZn_2As_2-based DMSs demonstrate that the robust antiferromagnetic(AFM) coupling between the nearest Mn–Mn pairs bridged by anions is harmful to improving the performance of these Ⅱ–Ⅱ–Ⅴ based DMS materials.