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First-principles calculations are performed to study the electronic structures and magnetic properties of C-doped AlN. Both generalized gradient approximation (GGA) and GGA+U calculations show that a substitutional C atom introduces magnetic moment of about 1.0 μB, which comes from the partially occupied 2p orbitals of the C, its first neighboring Al and first neighboring N atoms (GGA) or out-of-plane...
The 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 μ B , which come mainly from the partially filled p orbitals of the substitutional P and its 12 second...
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