Abstract First-principles calculations have been performed to investigate the ground state electronic properties of BaFeO3 (BFO). Local spin density approximation (LSDA) plus U (LSDA+U) treatment modified the metallic behaviour to insulated one with a band gap of 4.12eV. The spontaneous polarization was found to be 89.3$\mu$C/cm2 with Berry phase scheme in terms of the modern theory of polarization. Fe-3d eg were split into two singlet states (dz2 and dx2-y2}), and Fe-3d t2g were split into one doublet states(dxz and dyz) and one singlet states(dxy) after Fe and O displaced along the c axis. Meanwhile the occupation numbers of dz2, dxz, dyz and OTpz (on the top of Fe) were increased at the expense of those in xy plane. Our results showed that it was the sensitivity of hybridization to ferroelectric distortions, not just the total change of hybridization, that produced the possibility of ferroelectricity. Moreover, the increasing occupation numbers of OTpz and Fe dz2 favoured the 180o coupling between Fe-3d eg and Fe-3d t2g, leading to ferromagnetic ordering, which has been confirmed by the increase of magnetic moment by 0.13$\mu$B per formula unit in the polarized direction. Hence, the magnetization can be altered by the reversal of external electric field.
Received: 08 August 2007
Revised: 12 November 2007
Accepted manuscript online:
PACS:
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
Fund: Project
supported by the Aeronautical Science Foundation of China
(Grant No 2003ZG51069).
Cite this article:
Feng Hong-Jian(冯宏剑) and Liu Fa-Min(刘发民) Electronic structures and magnetoelectric properties of tetragonal BaFeO3: an ab initio density functional theory study 2008 Chin. Phys. B 17 1874
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