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First-principle study of magnetism in B-doped ZnO with GGA and GGA+U

Yousif Shoaib Mohammed

First-principles calculations are performed to study the electronic structures and magnetic properties of nonmagnetic B-doped ZnO. We investigate the following three cases: (i) single B atom substituted at Zn site, (ii) single B atom substituted at O site, and (iii) two B atoms substituted at O sites. Both generalized gradient approximation (GGA) and GGA+U calculations show that a substitutional B atom at Zn sites is non-magnetic. While a substitutional B atom at O site introduces magnetic moment of about 3.0 μB, respectively. The magnetic moment mainly comes from the partially occupied 2p orbitals of substitutional B, its nearest neighboring Zn and second neighboring O atoms, and the biggest atomic moment is of B. The U correction for the 3d Zn and for the 2p O and B states obviously changes the magnetic moment of the B atom. Total energy calculations