Insight into Kondo screening in the intermediate-valence compound SmOsSb uncovered by soft X-ray magnetic circular dichroism

Saito, Yuji; Fujiwara, Hidenori*; Yasui, Akira*; Kadono, Toshiharu*; Sugawara, Hitoshi*; Kikuchi, Daisuke*; Sato, Hideyuki*; Suga, Shigemasa*; Yamasaki, Atsushi*; Sekiyama, Akira*; et al.

Physical Review B, 102(16), p.165152_1 - 165152_8, 2020/10

https://doi.org/10.1103/PhysRevB.102.165152

Direct measurement of fast ortho-para conversion of molecularly chemisorbed H on Pd(210)

Ueta, Hirokazu; Sasakawa, Yuya*; Ivanov, D.*; Ono, Satoshi*; Ogura, Shohei*; Fukutani, Katsuyuki

Physical Review B, 102(12), p.121407_1 - 121407_5, 2020/09

https://doi.org/10.1103/PhysRevB.102.121407

Ortho-to-para conversion of molecularly chemisorbed H on a Pd(210) surface at a surface temperature of 50 K is reported. A combination of a pulsed molecular beam, photo-stimulated desorption and resonance-enhanced multiphoton ionization techniques was used for probing the change in the rotational states of molecularly chemisorbed H on the surface. Our result shows that fast ortho-para conversion of chemisorbed H occurs. The conversion time was experimentally determined to be about 2 s, which is in good agreement with a previous theoretical calculation. This agreement supports that the ortho-para conversion mechanism of the molecularly chemisorbed H on Pd(210) is the two-step process based on the hyperfine-Coulomb excitation.

Behavior of Sm in the boron cage of Sm-doped B ( =Yb, La) observed by multiple-wavelength neutron holography

Uechi, Shoichi*; Oyama, Kenji*; Fukumoto, Yohei*; Kanazawa, Yuki*; Happo, Naohisa*; Harada, Masahide; Inamura, Yasuhiro; Oikawa, Kenichi; Matsuhra, Wataru*; Iga, Fumitoshi*; et al.

Physical Review B, 102(5), p.054104_1 - 054104_10, 2020/08

https://doi.org/10.1103/PhysRevB.102.054104

Self-learning hybrid Monte Carlo; A First-principles approach

Nagai, Yuki; Okumura, Masahiko; Kobayashi, Keita*; Shiga, Motoyuki

Physical Review B, 102(4), p.041124_1 - 041124_6, 2020/07

https://doi.org/10.1103/PhysRevB.102.041124

no abstracts in English

Two-parameter model for optimizing target beam distribution with an octupole magnet

Meigo, Shinichiro; Oi, Motoki; Fujimori, Hiroshi*

Physical Review Accelerators and Beams (Internet), 23(6), p.062802_1 - 062802_24, 2020/06

https://doi.org/10.1103/PhysRevAccelBeams.23.062802

As hadron accelerators for such as the ADS and spallation neutron source achieve increasing beam power, damage to targets is becoming increasingly severe. To mitigate this damage, nonlinear beam optics based on octupole magnets is attractive. Nonlinear optics can decrease the beam-focusing hazard due to failure of the rastering magnet. As a side effect of nonlinear optics, the beam size is known to expand drastically compared with linear optics. Nonlinear effects have been studied via a simplified filament model that ignores beam-divergence spread at the octupole magnet. In this study, a new generalized model is proposed for application to an octupole magnet, regardless of the filament-model approximation. It is found that the transverse distribution obtained by beam tracking can be specified by the introduction of only two parameters, namely the normalized octupole strength of and the of the phase advance. To achieve the two antagonistic requirements of reduction of the beam-peak density and minimization of the beam loss, the transverse distribution is surveyed for a large range of beam position. It is found that a bell-shaped distribution with 1 and 3 can satisfy requirements. This result is applied to beam transport in the spallation neutron source at J-PARC. The calculation result given by the present model shows good agreement with the experimental data, and the peak current density is reduced by 50% compared with the linear-optics case.

=0 long-range magnetic order in centennialite CaCu(OD)Cl 0.6DO; A Spin- perfect kagome antiferromagnet with --

Iida, Kazuki*; Yoshida, Hiroyuki*; Nakao, Akiko*; Jeschke, H. O.*; Iqbal, Y.*; Nakajima, Kenji; Kawamura, Seiko; Munakata, Koji*; Inamura, Yasuhiro; Murai, Naoki; et al.

Physical Review B, 101(22), p.220408_1 - 220408_6, 2020/06

https://doi.org/10.1103/PhysRevB.101.220408

Crystal and magnetic structures of the mineral centennialite CaCu(OD)Cl 0.6DO are investigated by means of synchrotron X-ray diffraction and neutron diffraction measurements complemented by density functional theory (DFT) and pseudofermion functional renormalization group (PFFRG) calculations. In CaCu(OD)Cl 0.6DO, Cu ions form a geometrically perfect kagome network with antiferromagnetic . No intersite disorder between Cu and Ca ions is detected. CaCu(OD)Cl 0.6DO enters a magnetic long-range ordered state below = 7.2 K, and the =0 magnetic structure with negative vector spin chirality is obtained. The ordered moment at 0.3 K is suppressed to 0.58(2)B. Our DFT calculations indicate the presence of antiferromagnetic and ferromagnetic superexchange couplings of a strength which places the system at the crossroads of three magnetic orders (at the classical level) and a spin- PFFRG analysis shows a dominance of =0 type magnetic correlations, consistent with and indicating proximity to the observed =0 spin structure. The results suggest that this material is located close to a quantum critical point and is a good realization of a -- kagome antiferromagnet.

Nuclear quantum effect for hydrogen adsorption on Pt(111)

Yan, L.*; Yamamoto, Yoshiyuki*; Shiga, Motoyuki; Sugino, Osamu*

Physical Review B, 101(16), p.165414_1 - 165414_9, 2020/04

https://doi.org/10.1103/PhysRevB.101.165414

Nuclear quantum effect and many-body interaction importantly interplay in the hydrogen on the Pt(111) system under the high coverage conditions of electrochemical interest, as revealed by our ab initio path integral and ring polymer molecular dynamics simulations done at room temperature. At the full monolayer coverage, hydrogen atoms are close-packed either at the atop sites or the fcc sites owing to their strong repulsion and the nearly degenerate nature of the adsorption sites. While at the 2/3 monolayer, they are delocalized over the fcc and hcp sites via the bridge sites because of the hopping. The quantum many-body effect is thus crucially important in determining the coverage dependence and provides a clue for reconciling the long-standing controversy on this system.

Majorana corner flat bands in two-dimensional second-order topological superconductors

Kheirkhah, M.*; Nagai, Yuki; Chen, C.*; Marsiglio, F.*

Physical Review B, 101(10), p.104502_1 - 104502_9, 2020/03

https://doi.org/10.1103/PhysRevB.101.104502

no abstracts in English

Crystal structure and magnetism of MnO under pressure

Klotz, S.*; Komatsu, Kazuki*; Polian, A.*; Machida, Shinichi*; Sano, Asami; Iti, J.-P.*; Hattori, Takanori

Physical Review B, 101(6), p.064105_1 - 064105_6, 2020/02

https://doi.org/10.1103/PhysRevB.101.064105

Manganese oxide (MnO) is a prototype of an antiferromagnetic Mott-insulator. Here we investigate the interplay of magnetic ordering and lattice distortion across the Nel temperature under pressure using neutron and X-ray diffraction. We find an increase of with a rate of = +4.5(5) K/GPa, an increase of the rhombohedral distortion by = +0.018/GPa, as well as a volume striction which is insensitive to pressure. These results allow to retrieve the dependence of the coupling constants and on interatomic distances and compare it to first-principles predictions. Antiferromagnetic diffuse scattering was observed up to 1.2 , and long-range magnetic order appears at room temperature at 42 GPa.

Lattice dynamics in FeSe via inelastic X-ray scattering and first-principles calculations

Murai, Naoki; Fukuda, Tatsuo; Nakajima, Masamichi*; Kawamura, Mitsuaki*; Ishikawa, Daisuke*; Tajima, Setsuko*; Baron, A. Q. R.*

Physical Review B, 101(3), p.035126_1 - 035126_6, 2020/01

https://doi.org/10.1103/PhysRevB.101.035126

We report an inelastic X-ray scattering investigation of phonons in FeSe superconductor. Comparing the experimental phonon dispersion with density functional theory (DFT) calculations in the non-magnetic state, we found a significant disagreement between them. A better overall agreement was obtained by allowing for spin-polarization in DFT calculations, despite the absence of magnetic order in FeSe. This calculation gives a realistic approximation, at DFT level, of the disordered paramagnetic state of FeSe, in which strong spin fluctuations are present.