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Chai, G.-L.*; Hou, Z.*; Shu, D.-J.*; Ikeda, Takashi; Terakura, Kiyoyuki*
Journal of the American Chemical Society, 136(39), p.13629 - 13640, 2014/10
Times Cited Count:239 Percentile:97.76(Chemistry, Multidisciplinary)Carbon alloy catalysts (CACs) are promising catalysts for oxygen reduction reaction (ORR) to substitute Pt. However, despite extensive studies on CACs the reaction sites and mechanisms for ORR are still in controversy. Herein, we present rather general consideration on possible ORR mechanisms for various structures in nitrogen doped CACs based on the first principles calculations. Our study indicates that only a particular structure of a nitrogen pair doped Stone-Wales defect provides a good active site. The ORR activity of this structure can be tuned by the curvature around the active site, which makes its limiting potential approaching the maximum limiting potential (0.80 V) in the volcano plot for the ORR activity of CACs. The calculated results can be compared with the recent experimental ones of the half wave potential for CAC systems that range from 0.60 V to 0.80 V in the reversible-hydrogen-electrode scale.
Hou, Z.*; Shu, D.-J.*; Chai, G.-L.*; Ikeda, Takashi; Terakura, Kiyoyuki*
Journal of Physical Chemistry C, 118(34), p.19795 - 19805, 2014/08
Times Cited Count:11 Percentile:35.95(Chemistry, Physical)In most of the N-doped graphene which attracts strong attention in the context of precious-metal free catalysts and nanoelectronics, the oxygen content is generally higher than or at least comparable to the nitrogen content. We perform density functional theory calculations to study the interplay of oxidized monovacancies and the nitrogen doping, motivated by the fact that MV is more frequently observed and more chemically active than divacancy and Stone-Wales defect. We determine the phase diagrams of un-doped and nitrogen-doped oxidized MVs as a function of temperature and partial pressure of O and H gases. The modification of the electronic structure of MV by oxidation and N doping is studied. Our results show that the ether group is a common component in stable configurations of oxidized MVs. Most of the stable configurations of oxidized MVs do not induce any carriers.
Shu, L.*; Higemoto, Wataru; Aoki, Yuji*; Hillier, A. D.*; Oishi, Kazuki*; Ishida, Kenji*; Kadono, Ryosuke*; Koda, Akihiro*; Bernal, O. O.*; MacLaughlin, D. E.*; et al.
Physical Review B, 83(10), p.100504_1 - 100504_4, 2011/03
Times Cited Count:33 Percentile:77.86(Materials Science, Multidisciplinary)Zero-field muon spin relaxation experiments have been carried out in the Pr(OsRu)Sb and PrLaOsSb alloy systems to investigate broken time-reversal symmetry (TRS) in the superconducting state, signaled by the onset of a spontaneous static local magnetic field B. In both alloy series B initially decreases linearly with solute concentration. Ru doping is considerably more efficient than La doping, with a 50% faster initial decrease. The data suggest that broken TRS is suppressed for Ru concentration 0.6 but persists for essentially all La concentrations. Our data support a crystal-field excitonic cooper pairing mechanism for TRS-breaking superconductivity.
Sato, Hideyuki*; Aoki, Yuji*; Kikuchi, Daisuke*; Sugawara, Hitoshi*; Higemoto, Wataru; Oishi, Kazuki; Ito, Takashi; Heffner, R. H.; Saha, S. R.*; Koda, Akihiro*; et al.
Physica B; Condensed Matter, 404(5-7), p.749 - 753, 2009/04
Times Cited Count:5 Percentile:25.63(Physics, Condensed Matter)Wide varieties of strongly correlated electron phenomena are performed on the stage of a filled skutterudite structure. Especially when one of the players contains a plural number of 4f electrons, the orbital degrees of freedom play a major role as a new type of nonmagnetic and/or weak-magnetic phenomena. Several examples found in Pr- and Sm-based filled skutterudites are introduced in relation to muon spin relaxation experiments.
Oishi, Kazuki; Heffner, R. H.; Ito, Takashi; Higemoto, Wataru; Morris, G. D.*; Bauer, E. D.*; Graf, M. J.*; Zhu, J.-X.*; Morales, L. A.*; Sarrao, J. L.*; et al.
Physica B; Condensed Matter, 403(5-9), p.1013 - 1014, 2008/04
Times Cited Count:0 Percentile:0(Physics, Condensed Matter)PuCoGa has attracted much interest because it is the first Pu-based superconductor, having an order of magnitude higher transition temperature K than the isostructural heavy fermion superconductor CeCoIn (K). The mechanism of the superconductivity in PuCoGa is still under investigation, though recent experiments and theory suggest a magnetic origin. A unique aspect of this compound is the self-irradiation damage because Pu (Pu, = 24,000 years) creates lattice defects which scatter electrons and, hence, break superconducting pairs. In order to elucidate the magnitude and temperature dependence of the magnetic penetration depth , we have performed SR measurements in the same PuCoGa single crystals after 25 and 400 days of aging. We found that decreased from 18.5K to 15K for the aged sample, yet a quasi-linear temperature dependence was found for the low-temperature in both the fresh and aged sample, consistent with -wave pairing symmetry. The magnitude of the muon spin relaxation rate in the aged sample, , where and are the superfluid density and the effective mass, respectively, is reduced by about 70% compared to fresh sample. This indicates that the scattering from self-irradiation induced defects is not in the limit of the conventional Abrikosov-Gor'kov pair-breaking theory, but rather in the limit of short coherence length (about 2nm in PuCoGa) superconductivity.
Oishi, Kazuki; Heffner, R. H.; Ito, Takashi; Higemoto, Wataru; Morris, G. D.*; Hur, N.*; Bauer, E. D.*; Sarrao, J. L.*; Thompson, J. D.*; MacLaughlin, D. E.*; et al.
Journal of Physics and Chemistry of Solids, 68(11), p.2068 - 2071, 2007/11
Times Cited Count:2 Percentile:13.04(Chemistry, Multidisciplinary)no abstracts in English
Heffner, R. H.; Oishi, Kazuki; Fluss, M. J.*; Morris, G. D.*; MacLaughlin, D. E.*; Shu, L.*; Chung, B. W.*; McCall, S. K.*; Bauer, E. D.*; Sarrao, J. L.*; et al.
Journal of Alloys and Compounds, 444-445, p.80 - 83, 2007/10
Times Cited Count:8 Percentile:48.64(Chemistry, Physical)We summarize the results of muon spin relaxation (SR) measurements carried out in- and -Pu and in the superconducting state ofPuCoGa. In Pu metal, interest has centered on whether or not magnetic order exists in the hightemperature fcc phase,The Pu metal studies were designed to search for evidence of magnetic ordering, andhave set the most stringent limits to date for the ordered moment. In PuCoGa the temperature dependence of themagnetic penetration depth (T) was investigated in a fresh sample and again in the same sampleafter 400 days of aging. We find (T) T for T Tc/2, indicating a line of nodes in thesuperconducting order parameter. Remarkably, the temperature dependence of (T) is littlechanged even after significant radiation damage.
Oishi, Kazuki; Heffner, R. H.; Morris, G. D.*; Bauer, E. D.*; Graf, M. J.*; Zhu, J.-X.*; Morales, L. A.*; Sarrao, J. L.*; Fluss, M. J.*; MacLaughlin, D. E.*; et al.
Physical Review B, 76(6), p.064504_1 - 064504_10, 2007/08
Times Cited Count:13 Percentile:51.85(Materials Science, Multidisciplinary)Shu, L.*; MacLaughlin, D. E.*; Aoki, Yuji*; Tsunashima, Yoshino*; Yonezawa, Yuki*; Sanada, Shotaro*; Kikuchi, Daisuke*; Sato, Hideyuki*; Heffner, R. H.; Higemoto, Wataru; et al.
Physical Review B, 76(1), p.014527_1 - 014527_8, 2007/07
Times Cited Count:21 Percentile:64.85(Materials Science, Multidisciplinary)Oishi, Kazuki; Heffner, R. H.; Morris, G. D.*; Fluss, M. J.*; Bauer, E. D.*; Morales, L. A.*; Sarrao, J. L.*; MacLaughlin, D. E.*; Shu, L.*; Ito, Takashi; et al.
Journal of Magnetism and Magnetic Materials, 310(2, Part1), p.566 - 568, 2007/03
no abstracts in English
Shu, L.*; Higemoto, Wataru; Aoki, Yuji*; Frederick, N. A.*; Yuhasz, W. M.*; Heffner, R. H.; Oishi, Kazuki; Ishida, Kenji*; Kadono, Ryosuke*; Koda, Akihiro*; et al.
Journal of Magnetism and Magnetic Materials, 310(2, Part1), p.551 - 553, 2006/11
Heffner, R. H.; Bauer, E. D.*; Chung, B.*; Fluss, M. J.*; Higemoto, Wataru; Ito, Takashi; MacLaughlin, D. E.*; Morales, L. A.*; Morris, G. D.*; Oishi, Kazuki; et al.
Journal of the Physical Society of Japan, 75(Suppl.), p.14 - 19, 2006/08
no abstracts in English
Heffner, R. H.; Morris, G. D.*; Fluss, M. J.*; Chung, B.*; MacLaughlin, D. E.*; Shu, L.*; Anderson, J. E.*
Physica B; Condensed Matter, 374-375, p.163 - 166, 2006/03
Times Cited Count:8 Percentile:38.5(Physics, Condensed Matter)The SR measurements in pulutonium metals are reported for the first time. The ground-state properties of Pu metal is not understood clearly. We found the upper limits of the ordered moment in -Pu and -stabilized Pu is at 4K.
Morris, G. D.*; Heffner, R. H.; Bauer, E. D.*; Morales, L. A.*; Sarrao, J. L.*; Fluss, M. J.*; MacLaughlin, D. E.*; Shu, L.*; Anderson, J. E.*
Physica B; Condensed Matter, 374-375, p.180 - 183, 2006/03
Times Cited Count:15 Percentile:56.38(Physics, Condensed Matter)Heffner, R. H.; Morris, G. D.*; Bauer, E. D.*; Sarrao, J. L.*; Thompson, J. D.*; MacLaughlin, D. E.*; Shu, L.*
Physica B; Condensed Matter, 375-375, p.184 - 187, 2006/03
Times Cited Count:6 Percentile:31.27(Physics, Condensed Matter)MacLaughlin, D. E.*; Rose, M. S.*; Anderson, J. E.*; Shu, L.*; Heffner, R. H.; Kimura, Tsuyoshi*; Morris, G. D.*; Bernal, O. O.*
Physica B; Condensed Matter, 374-375, p.142 - 144, 2006/03
Times Cited Count:3 Percentile:18.02(Physics, Condensed Matter)Longitudinal-field muon spin relaxation experiments have been carried out in the paramagnetic state of single-crystal GdTiO just above the phase transition. At high applied fields the relaxation time is proportional to field. At low fields the relaxation rate increases markedly as the freezing temperature is approached. This behavior is consistent with the very long autocorrelation function cutoff time.
Heffner, R. H.; Morris, G. D.*; Fluss, M. J.*; Chung, B.*; McCall, S.*; MacLaughlin, D. E.*; Shu, L.*; Oishi, Kazuki; Bauer, E. D.*; Sarrao, J. L.*; et al.
Physical Review B, 73(9), p.094453_1 - 094453_5, 2006/03
Times Cited Count:33 Percentile:77.22(Materials Science, Multidisciplinary)no abstracts in English
MacLaughlin, D. E.*; Shu, L.*; Anderson, J. E.*; Heffner, R. H.; Morris, G. D.*; Bernal, O. O.*; Kim, J. S.*; Stewart, G. R.*
Physica B; Condensed Matter, 378-380, p.144 - 145, 2006/02
Times Cited Count:0 Percentile:0(Physics, Condensed Matter)Shu, L.*; MacLaughlin, D. E.*; Heffner, R. H.; Callaghan, F. D.*; Sonier, J. E.*; Morris, G. D.*; Bernal, O. O.*; Bosse, A.*; Anderson, J. E.*; Yuhasz, W. M.*; et al.
Physica B; Condensed Matter, 374-375, p.247 - 250, 2006/01
Times Cited Count:6 Percentile:31.27(Physics, Condensed Matter)Oishi, Kazuki; Heffner, R. H.; Higemoto, Wataru; Ito, Takashi; Morris, G. D.*; Bauer, E. D.*; Morales, L. A.*; Sarrao, J. L.*; Fluss, M. J.*; MacLaughlin, D. E.*; et al.
no journal, ,
The discovery of the first Pu-based superconductor PuCoGa ( = 18.5 K) demonstrates the rich and complex nature of Pu-based materials. The mechanism of the superconductivity in PuCoGa is still under investigation, though recent experiments and theory suggest a magnetic origin. For example, the electronic structure of this material was investigated theoretically, and spin-fluctuation mediated superconductivity was suggested. NMR results also suggest that the superconducting order parameter of this Pu-based superconductor has d-wave symmetry. We note that Pu is a radioactive nucleus (Pu, = 24000 years), thus PuCoGa suffers self-induced radiation damage. Previous SR results performed at 600 Oe in a 25-day old single crystalline sample show a linear temperature dependence for the muon spin relaxation rate (, : magnetic penetration depth) for 0.5, suggesting d-wave pairing symmetry. We have performed SR experimentes on the same sample after 400 days of aging in order to obtain more detailed information on the order parameter, i.e., T-dependence of at several magnetic fields, as well as the effects of aging. We found that Tc decreased from 18.5 K to 15 K for the 25-day and 400-day samples, respectively, yet the linear temperature dependence remains, consistent with a line of nodes (and suggesting d-wave pairing symmetry). These results indicate that the temperature dependence of does not depend on accumulated radiation damage over the span of time measured.