First-principle study of the new mechanism of alkaline earth metals and point defects on the magnetic properties of ZnO

摘要

Negative monovalent oxygen ions exist in oxides apart from negative divalent oxygen ions. This condition shows that the double exchange interaction model based on the basic assumption that all oxygen ions are negative divalent ions needs to be corrected. This study used first principles to investigate the magnetic mechanism of point defects on the ZnO: Be/Mg/Ca system. Results show that the binding energy of the three systems of Zn34MHiO36 (V-Zn(1-), M = Be/Mg/Ca) is relatively the smallest, and the doped system has the best stability. The magnetism comes from the itinerant electrons produced by negative monovalent oxygen ions, and the absolute value of total magnetic moment is 1 mu(B). The doping system d(0) ferromagnetism theoretically provides a new mechanism for the magnetic origin of nonmagnetic materials and offers a new idea for the preparation of magnetic semiconductor materials.