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中根 僚宏*; 米山 翔太*; 兒玉 健*; 菊地 耕一*; 中尾 朗子*; 大原 高志; 東中 隆二*; 松田 達磨*; 青木 勇二*; 藤田 渉*
Dalton Transactions, 48(1), p.333 - 338, 2019/01
パーセンタイル：100(Chemistry, Inorganic & Nuclear)The two-dimensional quadratic lattice magnet, bis(glycolato)cobalt(II) ([Co(HOCH
CO)]), showed anti-ferromagnetic ordering at 15.0 K and an abrupt increase in magnetisation at H = 22 600 Oe and 2 K, thereby acting as a metamagnet. Neutron diffraction studies suggested that the magnetic moment vectors of the Co(II) ions had an amplitude of 3.59 mB and were not aligned in a fully antiparallel fashion to those of their neighbours, which caused canting between the magnetic moment vectors in the sheet. The canting angle was determined to be 7.1deg. Canting induced net magnetisation in the sheet, but this magnetisation was cancelled between sheets. The magnetisations in the sheets were oriented parallel to the magnetic field at the critical magnetic field.
金子 耕士; Frontzek, M. D.*; 松田 雅昌*; 中尾 朗子*; 宗像 孝司*; 大原 高志; 垣花 将司*; 芳賀 芳範; 辺土 正人*; 仲間 隆男*; et al.
Journal of the Physical Society of Japan, 88, p.013702_1 - 013702_5, 2019/01
被引用回数：1 パーセンタイル：14.05(Physics, Multidisciplinary)Magnetic transitions in chiral antiferromagnet EuPtSi were investigated by means of single crystal neutron diffraction. In the ground state, magnetic peaks emerge at positions represented by 
=
. Upon heating, an additional magnetic peak splitting around 2.5 K was uncovered, indicating a presence of a first-order transition with 
=
. An half-polarized neutron scattering for polarization parallel to Q reveled that polarization antiparallel to Q has stronger intensity in both magnetic phases. This feature clarifies single chiral character of helical structure with moments normal to the ordering vector in both ordered states. Under vertical magnetic field along [1,1,1] in the 
phase, magnetic peaks form hexagonal patterns in the equatorial scattering plane around nuclear. An ordering vector 
of the -phase has the similar size in the periodicity to , and could be a hallmark of a formation of skyrmion lattice in EuPtSi.
矢野 直峰*; 山田 太郎*; 細谷 孝明*; 大原 高志; 田中 伊知朗*; 新村 信雄*; 日下 勝弘*
Acta Crystallographica Section D; Structural Biology (Internet), 74(11), p.1041 - 1052, 2018/11
STARGazer is a data processing software for neutron time-of-flight (TOF) single-crystal diffraction data collected by the IBARAKI Biological Crystal Diffractometer (iBIX) at the Japan Proton Accelerator Research Complex (J-PARC). This software creates hkl intensity data from three-dimensional (x, y, TOF) diffraction data. STARGazer is composed of both a data processing component and a data visualization component. This article describes the status of data processing software STARGazer and its data processing algorithms.
(Si
[]
)O
apatite without interstitial oxygens due to the overbonded channel oxygens藤井 孝太郎*; 八島 正知*; 日比野 圭祐*; 白岩 大裕*; 福田 功一郎*; 中山 享*; 石沢 伸夫*; 花島 隆泰*; 大原 高志
Journal of Materials Chemistry A, 6(23), p.10835 - 10846, 2018/06
被引用回数：3 パーセンタイル：28.59(Chemistry, Physical)Apatite-type rare earth silicates are attractive materials with exhaust application such as solid-oxide fuel cells, due to its extremely high oxide-ion conductivity below 600
C. Interstitial (excess) oxygens have been believed to be responsible for the high conductivity in apatite-type materials. On the contrary, the present study clearly reveals the presence of Si vacancies [] in La-rich La(Si[]])O instead of the interstitial oxygens, by single-crystal neutron and X-ray diffraction analyses, density measurements and 
electronic calculations.
岩佐 和晃*; 伊賀 文俊*; 茂吉 武人*; 中尾 朗子*; 大原 高志
Journal of the Physical Society of Japan, 87(6), p.064705_1 - 064705_5, 2018/06
パーセンタイル：100(Physics, Multidisciplinary)The magnetic-ordered state of a single-crystal sample of TbB
has been studied with the high-precision neutron diffraction instrument SENJU installed at BL18 of the Materials and Life Science Facility in J-PARC. We observed new Bragg-reflection spots characterized by a propagation vector 
= (1/4, 1/4, 0) below the N
el temperature 
20 K, in addition to the 
= (1/4, 1/4. 1/2) reported in the previous literatures. Because X-ray Thomson scattering measurements do not detect the superlattice reflections at 13 K, is a new magnetic-ordering propagation vector. The magnetic multi-q structure of TbB is similar to that of CeB, whereas the ratio of the amplitude to that of qM1 is smaller than in CeB. The combination of and is expected to assist the 
= (1/2, 0, 0) lattice modulation.
田代 孝二*; 日下 勝弘*; 細谷 孝明*; 大原 高志; 塙坂 真*; 吉澤 功徳*; 山元 博子*; 新村 信雄*; 田中 伊知朗*; 栗原 和男*; et al.
Macromolecules, 51(11), p.3911 - 3922, 2018/06
パーセンタイル：100(Polymer Science)The crystal structure of polydiacetylene giant single crystal has been analyzed on the basis of the two different methods of wide-angle neutron diffraction and X-ray diffraction. The X-ray result gives us the total electron density distribution. The neutron result tells the positions of atomic nuclei. As a result, the so-called bonded (or deformed) electron density, i.e., the electron density distribution due to the conjugation among the covalently bonded atoms along the polymer chain, can be estimated using the two information. The present report is the first example of the application of X-N method to the synthetic polymer species.
VAl Heusler alloy thin films; Appearance of antiferromagnetism and exchange bias in a layered structure with Fe土屋 朋生*; 小林 亮太*; 窪田 崇秀*; 斉藤 耕太郎*; 小野 寛太*; 大原 高志; 中尾 朗子*; 高梨 弘毅*
Journal of Physics D; Applied Physics, 51(6), p.065001_1 - 065001_7, 2018/02
被引用回数：1 パーセンタイル：100(Physics, Applied)MnVAl Heusler alloy films were epitaxially grown on MgO(100) single-crystal substrates by ultra-high-vacuum magnetron sputtering. A2- and L21-type MnVAl order was controlled by the deposition temperature. A2-type MnVAl films showed no spontaneous magnetization, while L21-type MnVAl films showed ferrimagnetic behaviour with a maximum saturation magnetization of 220 emu/cm
at room temperature (RT). An antiferromagnetic reflection was observed with neutron diffraction at RT for an A2-type MnVAl film deposited at 400C. A bilayer sample of the antiferromagnetic A2-type MnVAl and Fe showed an exchange bias of 120 Oe at 10 K.
社本 真一; 伊藤 孝; 大西 弘明; 山内 宏樹; 稲村 泰弘; 松浦 直人*; 赤津 光洋*; 樹神 克明; 中尾 朗子*; 茂吉 武人*; et al.
Physical Review B, 97(5), p.054429_1 - 054429_9, 2018/02
被引用回数：1 パーセンタイル：100(Materials Science, Multidisciplinary)イットリウム鉄ガーネットの核および磁気構造と全マグノン分散を中性子散乱により調べた。低エネルギーの分散は強磁性マグノンで期待されるように14meVまで2次関数の分散を示した。
積分した動的磁化率
"(
)の虚部は低エネルギーで平方根のエネルギー依存性を示した。"()から絶対値でマグノン状態密度を求めた。その値は理論的に予想されるマグノン分散でひとつのカラリティーモードに対応する。
中島 健次; 川北 至信; 伊藤 晋一*; 阿部 淳*; 相澤 一也; 青木 裕之; 遠藤 仁*; 藤田 全基*; 舟越 賢一*; Gong, W.*; et al.
Quantum Beam Science (Internet), 1(3), p.9_1 - 9_59, 2017/12
J-PARC物質・生命科学実験施設の中性子実験装置についてのレビューである。物質・生命科学実験施設には23の中性子ビームポートがあり21台の装置が設置されている。それらは、J-PARCの高性能な中性子源と最新の技術を組み合わせた世界屈指の実験装置群である。このレビューでは、装置性能や典型的な成果等について概観する。
松本 貴裕*; 大原 高志; 杉本 秀彦*; Bennington, S. M.*; 池田 進*
Physical Review Materials (Internet), 1(5), p.051601_1 - 051601_6, 2017/10
We identified twin split scattering spectra in hydrogen-terminated nanocrystalline silicon by using inelastic neutron scattering spectroscopy. A standard theoretical analysis based on the localized wave function of hydrogen in not sufficient to explain this duality. We show that this duality originates from the cooperative motion of hydrogen and silicon.
五十嵐 正安*; 松本 朋浩*; 八木橋 不二夫*; 山下 浩*; 大原 高志; 花島 隆泰*; 中尾 朗子*; 茂吉 武人*; 佐藤 一彦*; 島田 茂*
Nature Communications (Internet), 8, p.140_1 - 140_8, 2017/07
被引用回数：2 パーセンタイル：70.98(Multidisciplinary Sciences)Orthosilicic acid (Si(OH)
) and its small condensation compounds are among the most important silicon compounds but have never been isolated, despite the long history of intense research due to their instability. These compounds would be highly useful building blocks for advanced materials if they become available at high purity. We developed a simple procedure to selectively synthesize orthosilicic acid, its dimer, cyclic trimer, and tetramer, as well as appropriate conditions to stabilize these species, in organic solvents. Isolation of orthosilicic acid, the dimer and the cyclic tetramer as hydrogen-bonded crystals with tetrabutylammonium halides and of the cyclic trimer as solvent-containing crystals was achieved. The solid-state structures of these compounds were unambiguously clarified by single crystal X-ray diffraction analysis and also by neutron diffraction study for orthosilicic acid. Based on these results, we also succeeded in developing a more practical synthetic procedure for high concentrations of stable orthosilicic acid stably in organic solvents via a simple hydrolysis of tetraalkoxysilanes.
矢野 直峰*; 山田 太郎*; 細谷 孝明*; 大原 高志; 田中 伊知朗*; 日下 勝弘*
Scientific Reports (Internet), 6, p.36628_1 - 36628_9, 2016/12
被引用回数：4 パーセンタイル：44.93(Multidisciplinary Sciences)We developed and employed a profile fitting method for the peak integration of neutron time-of-flight diffraction data collected by the IBARAKI Biological Crystal Diffractometer (iBIX) at the Japan Proton Accelerator Research Complex (J-PARC) for protein ribonuclease A and alpha-thrombin single crystals. Gaussian convolved with two back-to-back exponentials was selected as the most suitable fitting function, and a profile fitting algorithm for the integration method was developed. It was clearly demonstrated that the profile fitting method provides more accurate integrated intensities and model structures than the summation integration method at higher resolution shells.
studied by single-crystal time-of-flight neutron diffraction川崎 卓郎; 金子 耕士; 仲村 愛*; 阿曽 尚文*; 辺土 正人*; 仲間 隆男*; 大原 高志; 鬼柳 亮嗣; 及川 健一; 田村 格良; et al.
Journal of the Physical Society of Japan, 85(11), p.114711_1 - 114711_5, 2016/11
パーセンタイル：100(Physics, Multidisciplinary)The magnetic structure of the intermetallic compound EuGa was investigated using single-crystal neutron diffraction with TOF Laue technique on the new diffractometer SENJU at MLF of J-PARC. Despite of the high neutron absorption of Eu, a vast number of diffraction spots were observed without isotope enrichment. The magnetic reflections appeared at 
2
below 16 K, indicating that the ordering vector is = (0, 0, 0). The continuous evolution of the magnetic reflection intensity below T
follows a squared Brillouin function for 
= 7/2. By adopting a wavelength-dependent absorption collection, the magnetic structure of EuGa revealed that a nearly full magnetic moment of 6.4 
B of Eu lies within the basal plane of the lattice.
増田 敏幸*; Arase, Junko*; 稲垣 佑亮*; 川幡 正俊*; 山口 健太郎*; 大原 高志; 中尾 朗子*; 門馬 洋行*; Kwon, E.*; 瀬高 渉*
Crystal Growth & Design, 16(8), p.4392 - 4401, 2016/08
被引用回数：13 パーセンタイル：9.6(Chemistry, Multidisciplinary)Three-dimensional arrays of dipolar rotors were constructed as single crystals of molecular gyrotops, which are macrocage molecules with a bridged dipolar rotor. In this study, we synthesized novel molecular gyrotops with a five-membered heteroring, i.e., furan-diyl, thiophenediyl, and selenophene-diyl, and investigated the temperature-dependent orientation and rotation of the dipolar rotors inside the crystal.
犬飼 宗弘*; 堀毛 悟史*; 板倉 智也*; 篠崎 良太*; 荻原 直希*; 梅山 大樹*; Nagarker, S.*; 西山 裕介*; Malon, M.*; 林 灯*; et al.
Journal of the American Chemical Society, 138(27), p.8505 - 8511, 2016/07
被引用回数：47 パーセンタイル：4.94(Chemistry, Multidisciplinary)We describe encapsulation of mobile proton carriers into defect sites in non-porous coordination polymers. The proton carriers are encapasulated with high mobility and provide high proton conductivity at 150C under anhydrous condition. The high proton conductivity and non-porous nature allow power generation by fuel cell in which CPs are used as electrolyte. To observe defects and mobile proton carriers, we carried out solid-state NMR, XAFS, XRD, and ICP-AES/EA. On the basis of these analyses, we elucidated that the defect sites provide space for mobile uncoordinated H
PO, HPO
, and HO. These mobile carriers play a key role to expand proton hopping path and promote the mobility of all protons in coordination frameworks, leading to high proton conductivity and fuel cell power generation.
大原 高志; 鬼柳 亮嗣; 及川 健一; 金子 耕士; 川崎 卓郎; 田村 格良; 中尾 朗子*; 花島 隆泰*; 宗像 孝司*; 茂吉 武人*; et al.
Journal of Applied Crystallography, 49(1), p.120 - 127, 2016/02
被引用回数：13 パーセンタイル：11.41(Chemistry, Multidisciplinary)SENJU, a time-of-flight Laue-type single-crystal neutron diffractometer, was developed at the Materials and Life Science Experimental Facility (MLF) of the Japan Accelerator Research Complex (J-PARC). Molecular structure analysis of a sub-millimeter taurine crystal and magnetic structure analysis of a MnF crystal were performed to evaluate its performance.
大原 高志
X線・中性子による構造解析, p.198 - 224, 2015/11
本誌は化学者向けの結晶学の教科書であり、X線結晶構造解析の原理に加えて単結晶、粉末X線回折データからの構造解析法、中性子を用いた回折測定と構造解析法、薄膜を用いた構造解析法を網羅している。中性子結晶学の専門家として、中性子回折に関する章を担当し、定常中性子およびパルス中性子の原理、X線と中性子の違い、国内における単結晶中性子回折計、単結晶中性子回折データを用いた構造解析法、更には中性子回折実験の申請法について解説する。
-semiquinone complex; A Possible dielectric response mechanism満身 稔*; 江崎 一成*; 小松 裕貴*; 鳥海 幸四郎*; 宮東 達也*; 水野 元裕*; 東 信晃*; 宮崎 裕司*; 中野 元裕*; 北河 康隆*; et al.
Chemistry; A European Journal, 21(27), p.9682 - 9696, 2015/06
被引用回数：2 パーセンタイル：84.79(Chemistry, Multidisciplinary)A newly synthesized one-dimensional (1D) hydrogen-bonded (H-bonded) rhodium(II)--semiquinone complex, [Cp
Rh(-
-HSQ-Me)]PF exhibits a paraelectric-;antiferroelectric second-order phase transition at 237.1 K. Neutron and X-ray crystal structure analyses reveal that the H-bonded proton is disordered over two sites in the room-temperature (RT) phase. The phase transition would arise from this proton disorder together with rotation or libration of the Cp ring and PF ion. The relative permittivity 
' along the H-bonded chains reaches relatively high values (ca., 130) in the RT phase.
阿久津 和宏*; 大原 高志
ぶんせき, 2014(11), p.617 - 621, 2014/11
J-PARCのMLFでは現在18本の中性子ビームラインに実験装置が設置され、世界最高強度のパルス中性子ビームを用いた学術研究や産業利用が行われている。本稿では、J-PARCおよびMLFの中性子実験施設の概要、中性子の特徴を紹介するとともに、中性子実験装置の一つである単結晶回折計「千手」の特徴に触れながら中性子結晶構造解析について説明する。
田代 孝二*; 塙坂 真*; 山元 博子*; Wasanasuk, K.*; Jayaratri, P.*; 吉澤 功徳*; 田中 伊知朗*; 新村 信雄*; 日下 勝弘*; 細谷 孝明*; et al.
高分子論文集, 71(11), p.508 - 526, 2014/11
被引用回数：3 パーセンタイル：79.68(Polymer Science)高分子結晶構造の詳細を、水素原子位置まで含めて明らかにすることを目的とし、高エネルギーX線および中性子回折データの収集ならびにそれらの解析結果を、さまざまの結晶性高分子を例として総合的に記述した。まず、最近にまで至る高分子構造解析手法の発展について概要を述べるとともに、それらの各段階における問題点について考察した。斜方晶型ポリエチレン、アタクティックポリビニルアルコール、ポリ乳酸およびそのステレオコンプレックスなど、いろいろの意味で重要な高分子について、これまでに提案されてきた構造を再吟味するとともに、新たに提案した構造について記述した。水素原子位置についても精確に決定された場合は、それらの構造情報に基づく極限力学物性の定量的予測を行った。さらにはポリジアセチレンの場合について、X線および中性子構造解析によって得られた精密な電子密度分布および原子位置座標の情報にいわゆるX-N法を適用し、主鎖骨格に沿った結合電子密度分布についての導出についても言及した。構造物性相関解明における高分子結晶構造解析の今後の展開についても言及した。
