Formation of As-As interlayer bonding in the collapsed tetragonal phase of NaFe2As2 under pressure

Elissaios Stavrou; Xiao Jia Chen; Artem R. Oganov; A. F. Wang; Y. J. Yan; X. G. Luo; X. H. Chen; Alexander F. Goncharov

doi:10.1038/srep09868

Formation of As-As interlayer bonding in the collapsed tetragonal phase of NaFe₂As₂ under pressure

Elissaios Stavrou^*, Xiao Jia Chen, Artem R. Oganov, A. F. Wang, Y. J. Yan, X. G. Luo, X. H. Chen, Alexander F. Goncharov

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

NaFe₂As₂ is investigated experimentally using powder x-ray diffraction and Raman spectroscopy at pressures up to 23 GPa at room temperature and using ab-initio calculations. The results reveal a pressure-induced structural modification at 4 GPa from the starting tetragonal to a collapsed tetragonal phase. We determined the changes in interatomic distances under pressure that allowed us to connect the structural changes and superconductivity. The transition is related to the formation of interlayer As-As bonds at the expense of weakening of Fe-As bonds in agreement with recent theoretical predictions.

Original language	English
Article number	9868
Journal	Scientific Reports
Volume	5
DOIs	https://doi.org/10.1038/srep09868
State	Published - 27 May 2015
Externally published	Yes

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@article{2d5733923daa47109a325a234193e637,

title = "Formation of As-As interlayer bonding in the collapsed tetragonal phase of NaFe2As2 under pressure",

abstract = "NaFe2As2 is investigated experimentally using powder x-ray diffraction and Raman spectroscopy at pressures up to 23 GPa at room temperature and using ab-initio calculations. The results reveal a pressure-induced structural modification at 4 GPa from the starting tetragonal to a collapsed tetragonal phase. We determined the changes in interatomic distances under pressure that allowed us to connect the structural changes and superconductivity. The transition is related to the formation of interlayer As-As bonds at the expense of weakening of Fe-As bonds in agreement with recent theoretical predictions.",

author = "Elissaios Stavrou and Chen, {Xiao Jia} and Oganov, {Artem R.} and Wang, {A. F.} and Yan, {Y. J.} and Luo, {X. G.} and Chen, {X. H.} and Goncharov, {Alexander F.}",

note = "Funding Information: This work was supported by the DARPA (Grants No. W31P4Q1310005 and No. W31P4Q1210008), Carnegie Canada, EFree-the DOE EFRC center at Carnegie, the Government of the Russian Federation (No. 14.A12.31.0003) and the Ministry of Education and Science of Russian Federation (Project No. 8512). GSECARS is supported by the U.S. NSF (EAR-0622171, DMR-1231586) and DOE Geosciences (DE-FG02-94ER14466). Use of the APS was supported by the DOE-BES under Contract No. DE-AC02-06CH11357. Calculations were performed on XSEDE facilities and on the cluster of the Center for Functional Nanomaterials, BNL, which is supported by the DOE-BES under contract no. DE-AC02-98CH10086. Sample growth was supported by the Natural Science Foundation of China, the {\textquoteleft}{\textquoteleft}Strategic Priority Research Program (B){\textquoteright}{\textquoteright} of the Chinese Academy of Sciences, and the National Basic Research Program of China.",

year = "2015",

month = may,

day = "27",

doi = "10.1038/srep09868",

language = "英语",

volume = "5",

journal = "Scientific Reports",

issn = "2045-2322",

publisher = "Nature Publishing Group",

}

TY - JOUR

T1 - Formation of As-As interlayer bonding in the collapsed tetragonal phase of NaFe2As2 under pressure

AU - Stavrou, Elissaios

AU - Chen, Xiao Jia

AU - Oganov, Artem R.

AU - Wang, A. F.

AU - Yan, Y. J.

AU - Luo, X. G.

AU - Chen, X. H.

AU - Goncharov, Alexander F.

N1 - Funding Information: This work was supported by the DARPA (Grants No. W31P4Q1310005 and No. W31P4Q1210008), Carnegie Canada, EFree-the DOE EFRC center at Carnegie, the Government of the Russian Federation (No. 14.A12.31.0003) and the Ministry of Education and Science of Russian Federation (Project No. 8512). GSECARS is supported by the U.S. NSF (EAR-0622171, DMR-1231586) and DOE Geosciences (DE-FG02-94ER14466). Use of the APS was supported by the DOE-BES under Contract No. DE-AC02-06CH11357. Calculations were performed on XSEDE facilities and on the cluster of the Center for Functional Nanomaterials, BNL, which is supported by the DOE-BES under contract no. DE-AC02-98CH10086. Sample growth was supported by the Natural Science Foundation of China, the ‘‘Strategic Priority Research Program (B)’’ of the Chinese Academy of Sciences, and the National Basic Research Program of China.

PY - 2015/5/27

Y1 - 2015/5/27

N2 - NaFe2As2 is investigated experimentally using powder x-ray diffraction and Raman spectroscopy at pressures up to 23 GPa at room temperature and using ab-initio calculations. The results reveal a pressure-induced structural modification at 4 GPa from the starting tetragonal to a collapsed tetragonal phase. We determined the changes in interatomic distances under pressure that allowed us to connect the structural changes and superconductivity. The transition is related to the formation of interlayer As-As bonds at the expense of weakening of Fe-As bonds in agreement with recent theoretical predictions.

AB - NaFe2As2 is investigated experimentally using powder x-ray diffraction and Raman spectroscopy at pressures up to 23 GPa at room temperature and using ab-initio calculations. The results reveal a pressure-induced structural modification at 4 GPa from the starting tetragonal to a collapsed tetragonal phase. We determined the changes in interatomic distances under pressure that allowed us to connect the structural changes and superconductivity. The transition is related to the formation of interlayer As-As bonds at the expense of weakening of Fe-As bonds in agreement with recent theoretical predictions.

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U2 - 10.1038/srep09868

DO - 10.1038/srep09868

M3 - 文章

AN - SCOPUS:84930964292

SN - 2045-2322

VL - 5

JO - Scientific Reports

JF - Scientific Reports

M1 - 9868

ER -

Formation of As-As interlayer bonding in the collapsed tetragonal phase of NaFe₂As₂ under pressure

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