Open AccessFirst-principles study of Co doped BiFeO3
Author(s) -
Hui Zhang,
Yongjun Liu,
Ling Pan,
Yu Zhang
Publication year - 2009
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.7141
Subject(s) - doping , antiferromagnetism , materials science , ferromagnetism , condensed matter physics , impurity , density functional theory , ferroelectricity , electronic band structure , multiferroics , magnetic structure , perovskite (structure) , electronic structure , magnetic field , physics , magnetization , optoelectronics , crystallography , chemistry , dielectric , quantum mechanics
The magnetic structureenergy band structure and electronic structure of BiFeO3 and BiFe075Co025O3 are investigated by using density functional theory combined with the projector augumented wave PAW method. Our numerical results show that the doping of Co does not destroy its perovskite structure and BiFe075Co025O3 keeps the obvious ferroelectricity. The ferromagnetism can be significantly improved since the doping of Co changes the G-type antiferromagnetic order into ferromagneti cone. Howeverthe doping of impurity Co degrades the insulativity.