Electronic and magnetic structures of the ferroelectric compound PbBaFe2O5

doi:10.1103/PhysRevB.91.075117

	Electronic and magnetic structures of the ferroelectric compound PbBaFe2O5
	Li, Wei 1,2; Xu, Xuguang1,2,3 ; Wei, Xin-Yuan 4,5; Mu, Gang 1,2; Ting, C. S.6,7; Chen, Yan 4,5
	2015-02-20
发表期刊	PHYSICAL REVIEW B
ISSN	1098-0121
卷号	91 期号:7
发表状态	已发表
DOI	10.1103/PhysRevB.91.075117
摘要	By using first-principles electronic and magnetic as well as ferroelectric property calculations on the ferroelectric compound PbBaFe2O5, we find that the ground states of the two PbBaFe2O5 phases, the space group Imma and Pnma phases, exhibit an antiferromagnetic structure with a propagation vector [0, 1 2, 1 2] state and the magnetic moment of 3.99 mu(B) on Fe atoms, which are in good agreement with neutron diffraction experiments. In addition, we find that this magnetic ordering state is an insulating state with an energy gap of 2.24 (2.62) eV for the Imma (Pnma) phase. These findings can be tested by future optical measurements. Furthermore, the parameters of magnetic exchange coupling are also evaluated to illustrate the nature of frustrated magnetic behaviors based on the localized Heisenberg model. Finally, we discuss whether the presence of an improper geometric spin frustration causes the appearance of ferroelectricity.
收录类别	SCI
语种	英语
资助项目	Shanghai Yang-Fan Program[14YF1407100] ; Shanghai Yang-Fan Program[14YF1407000]
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:000349786100001
出版者	AMER PHYSICAL SOC
WOS关键词	GENERALIZED GRADIENT APPROXIMATION ; ANION-DEFICIENT PEROVSKITES ; AUGMENTED-WAVE METHOD ; POLARIZATION ; MOLECULES ; PHYSICS ; SOLIDS ; OXIDES ; ORIGIN ; PHASE
原始文献类型	Article
引用统计	正在获取...
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/2259
专题	物质科学与技术学院
通讯作者	Li, Wei
作者单位	1.Chinese Acad Sci, Shanghai Inst Microsyst & Informat Technol, State Key Lab Funct Mat Informat, Shanghai 200050, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Microsyst & Informat Technol, Shanghai Ctr Superconduct, Shanghai 200050, Peoples R China 3.ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 200031, Peoples R China 4.Fudan Univ, State Key Lab Surface Phys, Shanghai 200433, Peoples R China 5.Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China 6.Univ Houston, Texas Ctr Superconduct, Houston, TX 77204 USA 7.Univ Houston, Dept Phys, Houston, TX 77204 USA
推荐引用方式 GB/T 7714	Li, Wei,Xu, Xuguang,Wei, Xin-Yuan,et al. Electronic and magnetic structures of the ferroelectric compound PbBaFe2O5[J]. PHYSICAL REVIEW B,2015,91(7).
APA	Li, Wei,Xu, Xuguang,Wei, Xin-Yuan,Mu, Gang,Ting, C. S.,&Chen, Yan.(2015).Electronic and magnetic structures of the ferroelectric compound PbBaFe2O5.PHYSICAL REVIEW B,91(7).
MLA	Li, Wei,et al."Electronic and magnetic structures of the ferroelectric compound PbBaFe2O5".PHYSICAL REVIEW B 91.7(2015).