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	Studies on the structural stability of co2p2o7 under pressure
	Wang, W. P.1,2; Pang, H.3; Jin, M. L.1,2; Shen, X.1; Yao, Y.1; Wang, Y. G.1; Li, Y. C.4; Li, X. D.4; Jin, C. Q.1,2; Yu, R. C.1,2
刊名	Journal of physics and chemistry of solids
	2018-05-01
卷号	116页码:113-117
关键词	Co2p2o7 High pressure synchrotron radiation Structural transformation
ISSN号	0022-3697
DOI	10.1016/j.jpcs.2018.01.028
通讯作者	Yu, r. c.(rcyu@iphy.ac.cn)
英文摘要	The crystal structural evolution of co2p2po7 was studied by using in situ high pressure angle dispersive x-ray diffraction with synchrotron radiation. the results demonstrate that the alpha phase of co2p2o7 goes through a partially irreversible structural transformation to beta phase under pressure. the pressure is conductive to reduce the longest co-c bond length of the alpha phase, and then more uniform co-o bonds and regular hexagonal arrangement of coo6 octahedra of the beta phase are favored. according to the birch-murnaghan equation, the fitted bulk modulus b-0 is 158.1(+/- 5.6) gpa for alpha phase and 276.5(+/- 6.5) gpa for beta phase. furthermore, the first principles calculations show that these two phases of co2p2o7 have almost equal total energies, and also have similar band structures and spin-polarized density of states at their ground states. this may be the reason why these two phases of co2p2o7 can coexist in the pressure released state. it is found that the band gap energies decrease with increasing pressure for both phases.
WOS关键词	CRYSTAL-STRUCTURE ; CALIBRATION ; PHOSPHOR
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Multidisciplinary ; Physics, Condensed Matter
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000428097600015
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2178159
专题	高能物理研究所
通讯作者	Yu, R. C.
作者单位	1.Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R China 3.Yangzhou Univ, Coll Chem & Chem Engn, Yangzhou 225002, Jiangsu, Peoples R China 4.Chinese Acad Sci, Inst High Energy Phys, Beijing 100039, Peoples R China
推荐引用方式 GB/T 7714	Wang, W. P.,Pang, H.,Jin, M. L.,et al. Studies on the structural stability of co2p2o7 under pressure[J]. Journal of physics and chemistry of solids,2018,116:113-117.
APA	Wang, W. P..,Pang, H..,Jin, M. L..,Shen, X..,Yao, Y..,...&Yu, R. C..(2018).Studies on the structural stability of co2p2o7 under pressure.Journal of physics and chemistry of solids,116,113-117.
MLA	Wang, W. P.,et al."Studies on the structural stability of co2p2o7 under pressure".Journal of physics and chemistry of solids 116(2018):113-117.

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