First principles materials design for semiconductor spintronics

TLDR

Ferromagnetism in diluted magnetic semiconductors originates from carrier‑mediated interactions, a central question addressed in this study. The authors aim to design new functional diluted magnetic semiconductors using first‑principles calculations. They employ first‑principles computational methods to model and predict the magnetic properties of these materials. The study identifies V‑ or Cr‑doped ZnO, ZnS, ZnSe, ZnTe, V/Cr/Mn‑doped GaAs and GaN, and Fe/Co/Ni‑doped ZnO as promising high‑TC ferromagnetic DMSs, and shows that carrier density can tune the ferromagnetism in ZnO‑based DMSs.

Abstract

Materials design of new functional diluted magnetic semiconductors (DMSs) is presented based on first principles calculations. The stability of the ferromagnetic state in ZnO-, ZnS-, ZnSe-, ZnTe-, GaAs- and GaN-based DMSs is investigated systematically and it is suggested that V- or Cr-doped ZnO, ZnS, ZnSe and ZnTe are candidates for high-TC ferromagnetic DMSs. V-, Cr- or Mn-doped GaAs and GaN are also candidates for high-TC ferromagnets. It is also shown that Fe-, Co- or Ni-doped ZnO is ferromagnetic. In particular, the carrier-induced ferromagnetism in ZnO-based DMSs is investigated and it is found that their magnetic states are controllable by changing the carrier density. The origin of the ferromagnetism in the DMSs is also discussed.