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	Microscopic mechanistic study on the multiferroic of r2comno6/la2comno6 (r = ce, pr, nd, pm, sm, gd, tb, dy, ho, er, tm) by chemical and hydrostatic pressures: a first-principles calculation
	Meng, Junling1,2; Liu, Xiaojuan1; Hao, Xianfeng3; Zhang, Lifang1,2; Yao, Fen1,2; Meng, Jian1; Zhang, Hongjie1
刊名	Physical chemistry chemical physics
	2016-09-14
卷号	18期号:34页码:23613-23620
ISSN号	1463-9076
DOI	10.1039/c6cp03145e
通讯作者	Liu, xiaojuan(lxjuan@ciac.ac.cn)
英文摘要	A specific class of multiferroic superlattices r2comno6/la2comno6 (r = ce, pr, nd, pm, sm, gd, tb, dy, ho, er, tm), which displayed observable electric polarizations and considerable magnetization, were investigated based on density functional theory. the multiferroic behavior was induced by both of the a(-)a(-)c(+) glazer rotation patterns of bo6 (coo6 and mno6) octahedra and ferromagnetic coupling in the magnetic ordered superlattices. in addition, the ferroelectric and ferromagnetic properties of r2comno6/la2comno6 superlattices can be tuned by chemical pressure and hydrostatic pressure, with the former being more effective in tuning magnetoelectric properties than the latter. for chemical pressure, the incorporation of lanthanide ions promoted an increase of bo6 octahedral tilting, reflected by the sharp decrease of co-o3-mn bond angles in the r-layer along the c axis. by contrast, the hydrostatic pressure acts on all three directions of the superlattice so that the change in co-o-mn bond angles is relatively small, therefore the octahedral distortion is much smaller than that caused by chemical pressure. consequently, the electric polarization and magnetization changed more slowly. our first-principles simulations proposed a series of rational multiferroic superlattices with tunable ferromagnetism and ferroelectricity by chemical and hydrostatic pressures, with expectation to be applied as novel spintronic materials.
WOS关键词	AUGMENTED-WAVE METHOD ; FERROELECTRIC POLARIZATION ; ELECTRICAL-PROPERTIES ; DOUBLE PEROVSKITES ; INSTABILITIES ; METALS
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000382107200019
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2375624
专题	中国科学院大学
通讯作者	Liu, Xiaojuan
作者单位	1.Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Rare Earth Resource Utilizat, Changchun 130022, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Yanshan Univ, Key Lab Appl Chem, Qinhuangdao 06604, Peoples R China
推荐引用方式 GB/T 7714	Meng, Junling,Liu, Xiaojuan,Hao, Xianfeng,et al. Microscopic mechanistic study on the multiferroic of r2comno6/la2comno6 (r = ce, pr, nd, pm, sm, gd, tb, dy, ho, er, tm) by chemical and hydrostatic pressures: a first-principles calculation[J]. Physical chemistry chemical physics,2016,18(34):23613-23620.
APA	Meng, Junling.,Liu, Xiaojuan.,Hao, Xianfeng.,Zhang, Lifang.,Yao, Fen.,...&Zhang, Hongjie.(2016).Microscopic mechanistic study on the multiferroic of r2comno6/la2comno6 (r = ce, pr, nd, pm, sm, gd, tb, dy, ho, er, tm) by chemical and hydrostatic pressures: a first-principles calculation.Physical chemistry chemical physics,18(34),23613-23620.
MLA	Meng, Junling,et al."Microscopic mechanistic study on the multiferroic of r2comno6/la2comno6 (r = ce, pr, nd, pm, sm, gd, tb, dy, ho, er, tm) by chemical and hydrostatic pressures: a first-principles calculation".Physical chemistry chemical physics 18.34(2016):23613-23620.

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