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Title: Endohedral gallide cluster superconductors and superconductivity in ReGa 5

Here, we present transition metal-embedded (T@Ga n) endohedral Ga-clusters as a favorable structural motif for superconductivity and develop empirical, molecule-based, electron counting rules that govern the hierarchical architectures that the clusters assume in binary phases. Among the binary T@Ga n endohedral cluster systems, Mo 8Ga 41, Mo 6Ga 31, Rh 2Ga 9, and Ir 2Ga 9 are all previously known superconductors. The well-known exotic superconductor PuCoGa 5 and related phases are also members of this endohedral gallide cluster family. We show that electron-deficient compounds like Mo 8Ga 41 prefer architectures with vertex-sharing gallium clusters, whereas electron-rich compounds, like PdGa 5, prefer edge-sharing cluster architectures. The superconducting transition temperatures are highest for the electron-poor, corner-sharing architectures. Based on this analysis, the previously unknown endohedral cluster compound ReGa 5 is postulated to exist at an intermediate electron count and a mix of corner sharing and edge sharing cluster architectures. The empirical prediction is shown to be correct and leads to the discovery of superconductivity in ReGa 5. The Fermi levels for endohedral gallide cluster compounds are located in deep pseudogaps in the electronic densities of states, an important factor in determining their chemical stability, while at the same time limiting their superconductingmore » transition temperatures.« less
Authors:
 [1] ;  [1] ;  [1] ;  [2] ;  [1] ;  [1]
  1. Princeton Univ., NJ (United States). Dept. of Chemistry
  2. Gdansk Univ. of Technology (Poland). Faculty of Applied Physics and Mathematics
Publication Date:
Grant/Contract Number:
FG02-98ER45706; GBMF-4412
Type:
Published Article
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Volume: 112; Journal Issue: 51; Journal ID: ISSN 0027-8424
Publisher:
National Academy of Sciences, Washington, DC (United States)
Research Org:
Princeton Univ., NJ (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Gordon and Betty Moore Foundation
Contributing Orgs:
Iowa State Univ., Ames, IA (United States)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; superconducitivity; endohedral cluster; solid state chemistry
OSTI Identifier:
1235513
Alternate Identifier(s):
OSTI ID: 1469108

Xie, Weiwei, Luo, Huixia, Phelan, Brendan F., Klimczuk, Tomasz, Cevallos, Francois Alexandre, and Cava, Robert Joseph. Endohedral gallide cluster superconductors and superconductivity in ReGa5. United States: N. p., Web. doi:10.1073/pnas.1522191112.
Xie, Weiwei, Luo, Huixia, Phelan, Brendan F., Klimczuk, Tomasz, Cevallos, Francois Alexandre, & Cava, Robert Joseph. Endohedral gallide cluster superconductors and superconductivity in ReGa5. United States. doi:10.1073/pnas.1522191112.
Xie, Weiwei, Luo, Huixia, Phelan, Brendan F., Klimczuk, Tomasz, Cevallos, Francois Alexandre, and Cava, Robert Joseph. 2015. "Endohedral gallide cluster superconductors and superconductivity in ReGa5". United States. doi:10.1073/pnas.1522191112.
@article{osti_1235513,
title = {Endohedral gallide cluster superconductors and superconductivity in ReGa5},
author = {Xie, Weiwei and Luo, Huixia and Phelan, Brendan F. and Klimczuk, Tomasz and Cevallos, Francois Alexandre and Cava, Robert Joseph},
abstractNote = {Here, we present transition metal-embedded (T@Gan) endohedral Ga-clusters as a favorable structural motif for superconductivity and develop empirical, molecule-based, electron counting rules that govern the hierarchical architectures that the clusters assume in binary phases. Among the binary T@Gan endohedral cluster systems, Mo8Ga41, Mo6Ga31, Rh2Ga9, and Ir2Ga9 are all previously known superconductors. The well-known exotic superconductor PuCoGa5 and related phases are also members of this endohedral gallide cluster family. We show that electron-deficient compounds like Mo8Ga41 prefer architectures with vertex-sharing gallium clusters, whereas electron-rich compounds, like PdGa5, prefer edge-sharing cluster architectures. The superconducting transition temperatures are highest for the electron-poor, corner-sharing architectures. Based on this analysis, the previously unknown endohedral cluster compound ReGa5 is postulated to exist at an intermediate electron count and a mix of corner sharing and edge sharing cluster architectures. The empirical prediction is shown to be correct and leads to the discovery of superconductivity in ReGa5. The Fermi levels for endohedral gallide cluster compounds are located in deep pseudogaps in the electronic densities of states, an important factor in determining their chemical stability, while at the same time limiting their superconducting transition temperatures.},
doi = {10.1073/pnas.1522191112},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 51,
volume = 112,
place = {United States},
year = {2015},
month = {12}
}