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Role of intrinsic defects in ferromagnetism of SnO 2 : First‐principles calculations
Author(s) -
Wang Hongxia,
Yan Yu,
Li Kai,
Du Xiaobo,
Lan Zhihuan,
Jin Hanmin
Publication year - 2010
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200945481
Subject(s) - ferromagnetism , condensed matter physics , antiferromagnetism , magnetism , vacancy defect , density functional theory , materials science , magnetic moment , band gap , electronic structure , coupling (piping) , chemistry , physics , computational chemistry , metallurgy
Abstract The effects of tin interstitial (Sn i ), oxygen vacancy (V O ), and Sn i + V O defect pair on the electronic structure and magnetic properties of undoped SnO 2 are investigated by means of density functional calculations. Only single positively charged O vacancies V O 1+can induce local magnetic moments in bulk SnO 2 . The magnetic coupling between two V O 1+calculated by generalized gradient approximation (GGA) is ferromagnetic. Self‐consistent bandgap correction, which is achieved by adding a Coulomb U on O‐2s orbital, results in the full occupation of the spin‐up gap state of V O 1+ . Consequently, the magnetic coupling calculated by GGA + U S becomes antiferromagnetic, which shows that a self‐consistent bandgap correction is essential for the correct description of the magnetism in widegap SnO 2 . The results indicate that O vacancy in bulk SnO 2 cannot induce ferromagnetism, which suggests that the atoms or defects located at the surface or substrate interface may play a key role in turning the ferromagnetism observed in undoped SnO 2 .