Effects of halogen substitutes on the electronic and magnetic properties of BiFeO3
Bian, Liang; Xu, Jin-Bao; Song, Mian-Xin; Dong, Hai-Liang; Dong, Fa-Qin; Bian, L.
2013
Source PublicationRSC Advances
ISSN2046-2069
Volume3Issue:47Pages:25129-25135
Abstract

To observe the high-temperature ferro-electricity at room-temperature, we used a halogen to create a 2p-hole for improving O-Fe p-d electronic transition, and calculated the systematic variations in electronic and magnetic properties using first-principle calculation. The systems prefer to charge disproportionate as Fe3+-O2--Fe2+ with the highly localized halogen concentration increasing, where the O-site halogen creates a 2p-hole to disproportionate Fe charge from Fe3+-d(5) orbital with a full-filled triple degeneracy orbits (t(2g)) orbital to Fe2+-d(5)-d(0) with a partially filled t(2g) orbital. Whatever at room-temperature or high-temperature phase, the halogen substitutes, typically, for F (or Cl)-doping, induce the electrons to transfer from O-2p(4) -> unoccupied Fe3+-3d(5) to O-2p(4) -> Bi3+-6p(3), while the ferromagnetic (FM)-anti-ferromagnetic (AFM) phase transits at about 1 atom per cell. Furthermore, to retain O-Fe electron transfer process, we applied the crystallographic anisotropy to produce the strong Fe-O orbital hybridization which offsets the effect of 2p-hole, and it causes more significant O-2p(4) -> unoccupied Fe3+-d(5) electronic transitions at the valence band. This study opens a new perspective to the development of multiferroic devices with independent temperature.

DOI10.1039/c3ra45156a
Indexed BySCI
WOS IDWOS:000327261000049
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/4180
Collection新疆维吾尔自治区电子信息材料与器件重点实验室
Corresponding AuthorBian, L.
AffiliationChinese Acad Sci, Key Lab Funct Mat & Devices Special Environm, Urumqi 830011, Xinjiang, Peoples R China;Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Xinjiang, Peoples R China;South West Univ Sci & Technol, Mianyang 621010, Sichuan, Peoples R China;Miami Univ, Dept Geol & Environm Earth Sci, Oxford, OH 45056 USA
Recommended Citation
GB/T 7714
Bian, Liang,Xu, Jin-Bao,Song, Mian-Xin,et al. Effects of halogen substitutes on the electronic and magnetic properties of BiFeO3[J]. RSC Advances,2013,3(47):25129-25135.
APA Bian, Liang,Xu, Jin-Bao,Song, Mian-Xin,Dong, Hai-Liang,Dong, Fa-Qin,&Bian, L..(2013).Effects of halogen substitutes on the electronic and magnetic properties of BiFeO3.RSC Advances,3(47),25129-25135.
MLA Bian, Liang,et al."Effects of halogen substitutes on the electronic and magnetic properties of BiFeO3".RSC Advances 3.47(2013):25129-25135.
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