First-principles LDA+U study of magnetism in CuxIn1−xN

摘要: Abstract We have carried out First-principles spin-polarized calculations in order to study the electronic structure and magnetism Cu-doped InN using LDA+U LDA formalisms within density functional theory (DFT) with a plane-wave ultrasoft pseudopotential scheme. found stable ferromagnetic state Cu0.0625In0.9375N total magnetization of 1.98 μ B per supercell, indicating Cu orders ferromagnetically InN. The results indicate that ground originates from hybridized Cu(3d)–N(2p)–In(5p)–N(2p) chain formed through p–d coupling. Formation energy been performed for antiferromagnetic states CuxIn1−xN (x=0,0625 0,125) by formalisms. A weak behavior (x=0,125) was found. predicted an AFM cases where atoms are closer. For longer Cu–Cu distances FM This could be tuned In or N vacancies.