Open AccessElectronic structure and magnetic properties in C-doped BaTiO3: A first-principles calculations
Author(s) -
Xuezhi Tan,
Changle Chen,
Jin Kusaka,
Yan Gao
Publication year - 2012
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.61.247102
Subject(s) - ferromagnetism , doping , materials science , magnetic moment , condensed matter physics , multiferroics , magnetic semiconductor , density functional theory , electronic structure , ion , physics , ferroelectricity , computational chemistry , chemistry , optoelectronics , dielectric , quantum mechanics
Based on density functional theory calculations, the electronic structure and magnetic properties of C-doped BaTiO3 are investigated. It is found that the BaTiO3 doped by a nonmagnetic 2p light element (C) is ferromagnetic. The local magnetic moment is mainly localized on doped C atoms for Csub, while ferromagnetism in Cins comes from precipitation of magnetic ions Ti3+. Our results indicate that the proposed C-doped BaTiO3 is a potential candidate for dilute magnetic semiconductor material and multiferroics material.