磷掺杂ZnO的铁磁性：第一性原理计算

he electronic structure and magnetic properties of nonmagnetic phosphorus doped ZnO are investigated using first-principles calculation. Both generalized gradient approximation (GGA) and GGA+U calculations show that each substitutional P atom in ZnO induces a magnetic moment of about 1.0 μB, which come mainly from the partially filled p orbitals of the substitutional P and its 12 second neighboring O atoms. The magnetic coupling between the moments induced by P doping is ferromagnetic. The calculated electronic structures indicate that the ferromagnetic coupling can be explained in terms of the two band coupling model.