Electronic and Magnetic Properties of a New 2D Diluted Magnetic Semiconductor La_(1–x)Ba_xZn_(1–x)Mn_xAsO from Ab Initio Calculations~?

摘要

Very recently, on the example of hole- and spin-doped semiconductor LaZnAsO, quite an unexpected area of potential applications of quasi-two-dimensional 1111-like phases was proposed (C. Ding et al., Phys. Rev. B 88, 041102R (2013)) as a promising platform for searching for new diluted magnetic semiconductors (DMSs). In this work, by means of the ab initio calculations, we have examined in detail the electronic and magnetic properties of LaZnAsO alloyed with Ba and Mn. Our results demonstrate that Ba or Mn doping transforms the parent non-magnetic semiconductor LaZnAsO into a non-magnetic metal or a magnetic semiconductor, respectively. On the other hand, the joint effect of these dopants (i.e., co-doping Ba + Mn) leads to transition of La_(0.89)Ba_(0.11)Zn_(0.89)Mn_(0.11)AsO into the state of magnetic metal, which is formed by alternately stacked semiconducting non-magnetic blocks [La_(0.89)Ba_(0.11)O] and metallic-like magnetic blocks [Zn_(0.89)Mn_(0.11)As].