Formation of As-As Interlayer Bonding in the collapsed tetragonal phase of NaFe2As2 under pressure

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

doi:10.1038/srep09868

Title: Formation of As-As Interlayer Bonding in the collapsed tetragonal phase of NaFe₂As₂ under pressure

Journal Article · Wed May 27 00:00:00 EDT 2015 · Scientific Reports

DOI:https://doi.org/10.1038/srep09868· OSTI ID:1387096

Stavrou, Elissaios ^[1]; Chen, Xiao-Jia ^[2]; Oganov, Artem R. ^[3]; Wang, A. F. ^[4]; Yan, Y. J. ^[4]; Luo, X. G. ^[4]; Chen, X. H. ^[4]; Goncharov, Alexander F. ^[5]

Carnegie Inst. of Science, Washington, DC (United States). Geophysical Lab.
Carnegie Inst. of Science, Washington, DC (United States). Geophysical Lab.; Center for High Pressure Science and Technology Advanced Research, Shanghai (China); Chinese Academy of Sciences (CAS), Hefei (China). Key Lab. of Materials Physics, Inst. of Solid State Physics
Stony Brook Univ., NY (United States); Moscow Inst. of Physics and Technology (MIPT), Moscow (Russian Federation); Northwestern Polytechnical Univ. (China). School of Materials Science
Univ. of Science and Technology of China, Hefei (China). Hefei National Lab. for Physical Sciences at the Microscale
Carnegie Inst. of Science, Washington, DC (United States). Geophysical Lab.; Chinese Academy of Sciences (CAS), Hefei (China). Key Lab. of Materials Physics, Inst. of Solid State Physics; Univ. of Science and Technology of China, Hefei (China)

In this paper, 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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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001057; EAR-0622171; DMR-1231586; W31P4Q1210008; W31P4Q1310005; AC02-06CH11357

OSTI ID:: 1387096

Journal Information:: Scientific Reports, Vol. 5, Issue 1; Related Information: EFree partners with Carnegie Institution of Washington (lead); California Institute of Technology; Colorado School of Mines; Cornell University; Lehigh University; Pennsylvania State University; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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Title: Formation of As-As Interlayer Bonding in the collapsed tetragonal phase of NaFe2As2 under pressure

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Title: Formation of As-As Interlayer Bonding in the collapsed tetragonal phase of NaFe₂As₂ under pressure