Electronic structure of lithium amide

Kamakura, Nozomu; Takeda, Yukiharu; Saito, Yuji; Yamagami, Hiroshi; Tsubota, Masami*; Paik, B.*; Ichikawa, Takayuki*; Kojima, Yoshitsugu*; Muro, Takayuki*; Kato, Yukako*; et al.

Physical Review B, 83(3), p.033103_1 - 033103_4, 2011/01

https://doi.org/10.1103/PhysRevB.83.033103

The electronic structure of lithium amide, which is lightweight complex hydride expected as a high-capacity hydrogen storage material, is investigated by N 1 soft X-ray emission spectroscopy (XES) and absorption spectroscopy (XAS). The overall feature of the electronic structure of lithium amide by the XES and XAS is consistent with the band calculation, while the strongly hybridized state with H 1 is located at higher binding energy than the band calculation.

Momentum-resolved charge excitations in high- cuprates studied by resonant inelastic X-ray scattering

Ishii, Kenji; Hoesch, M.*; Inami, Toshiya; Kuzushita, Kaori*; Owada, Kenji; Tsubota, Masami; Murakami, Yoichi; Mizuki, Junichiro; Endo, Yasuo; Tsutsui, Kenji*; et al.

Journal of Physics and Chemistry of Solids, 69(12), p.3118 - 3124, 2008/12

https://doi.org/10.1016/j.jpcs.2008.06.041

Resonant X-ray scattering of PrRuP

Ishii, Kenji; Tsutsui, Satoshi*; Hao, L.*; Hasegawa, Tomoo*; Iwasa, Kazuaki*; Tsubota, Masami; Inami, Toshiya; Murakami, Yoichi*; Saha, S. R.*; Sugawara, Hitoshi*; et al.

Journal of Magnetism and Magnetic Materials, 310(2, Part1), p.e178 - e180, 2007/03

PrRuP shows a metal-insulator (MI) transition at 62 K accompanied by a structural phase transition. Because LaRuP without electrons does not shows the MI transition, electrons in the Pr atom plays an important role in the transition. In order to elucidate a modulation of electronic states of Pr, we have carried out a resonant X-ray scattering study of PrRuP at Pr - and -edges. Below , resonant signal at the absorption main-edge was successfully observed at the superlattice reflections of the modulation vector in addition to the energy-independent component from the lattice distortion. Because the reflection contains the difference of anomalous scattering factors between two Pr atoms in the unit cell, two different electronic states are actually ordered below . Furthermore we found that the polarization of X-ray is mostly unrotated even at the resonance, which indicates that the resonant scattering in PrRuP is almost isotropic.

Induced orbital polarization of Ga ligand atoms in UGa (=Ni, Pd, and Pt)

Kuzushita, Kaori*; Ishii, Kenji; Wilkins, S. B.*; Janousova, B.*; Inami, Toshiya; Owada, Kenji; Tsubota, Masami; Murakami, Yoichi; Kaneko, Koji; Metoki, Naoto; et al.

Physical Review B, 73(10), p.104431_1 - 104431_5, 2006/03

https://doi.org/10.1103/PhysRevB.73.104431

We report a resonant X-ray scattering study of antiferromagnetic uranium compounds UGa (=Ni, Pd, and Pt) at the Ga -edge. A large resonant signal is observed below the Nel temperatures. The azimuth dependence in both - and - polarization channels establishes that the resonant signal has the symmetry of the magnetic dipole. This resonance with the band electrons is interpreted within a semi-localized model as an orbital polarization of the Ga states induced through strong hybridization with U valence level. These results demonstrate that resonant magnetic X-ray scattering at the anions, taken in combination with symmetry arguments, can be used to determine the configuration of the U moments and provide information about the hybridization.

Magnetic-field-induced transition in the lattice modulation of colossal magnetoelectric GdMnO and TbMnO compounds

Arima, Takahisa*; Goto, Tsuyoshi*; Yamazaki, Yuichi*; Miyasaka, Shigeki*; Ishii, Kenji; Tsubota, Masami; Inami, Toshiya; Murakami, Yoichi*; Tokura, Yoshinori*

Physical Review B, 72(10), p.100102_1 - 100102_4, 2005/09

https://doi.org/10.1103/PhysRevB.72.100102

Single-crystal synchrotron X-ray diffraction measurements in strong magnetic fields have been performed for magnetoelectric compounds GdMnO and TbMnO. It has been found that the //a ferroelectric phase induced by the application of a magnetic field at low temperatures is characterized by commensurate lattice modulation along the orthorhombic axis with q=1/2 and q=1/4. The lattice modulation is ascribed to antiferromagnetic spin alignment with a modulation vector of (0 1/4 1). The change of the spin structure is directly correlated with the magnetic-field-induced electric phase transition, because any commensurate spin modulation with (0 1/4 1) should break glide planes normal to the axis of the distorted perovskite with the space group.

Search for orbital excitation in YTiO by neutron scattering

Shamoto, Shinichi; Tsubota, Masami*; Iga, Fumitoshi*; Fk, B.*; Kajitani, Tsuyoshi*

Journal of Neutron Research, 13(1-3), p.175 - 178, 2005/03

https://doi.org/10.1080/10238160412331299951

YTiO with T~30 K has been studied by the MARI spectrometer with E=130 meV and 500 meV at T=5 K, 40K, and 200 K. We have not found any clear orbital excitation in a wide Q-E range (0.5Q25, 6E350 meV). The intensity of orbital excitation would be significantly weak in comparison with the phonon.

Ionic conduction path in AgGeSe superionic glass

Kawakita, Yukinobu; Otomo, Toshiya*; Ueno, Hiroki; Tsubota, Masami*; Kumara, L. S. R.*; Oshita, Hidetoshi*; Suzuya, Kentaro

no journal, , 

Ag(GeSe) ternary alloy exhibits an extensive compositional range of bulk glass forming and a rapid enhancement in ionic conductivity from 10 to 10 S/cm of these glasses at Ag concentration of x=0.3 with increasing Ag content. Structural models of this material have already been proposed by reverse Monte Carlo simulation based on experimental structural data of neutron and X-ray diffractions and X-ray absorption fine structure. However, there observed micro-phase separation tendency in these glasses. This tendency might relate to formation of ionic conduction path in supercooled liquid on quenching process. The proposed models will be examined by structure factors over a wide Q range including relatively low momentum-transfer region which have been newly obtained by the total neutron scattering instrument installed at BL21 in MLF, J-PARC. This work was supported by NEDO under "Advanced Fundamental Research Project on Hydrogen Storage Materials".

Resonant X-ray scattering of PrRuP

Ishii, Kenji; Tsubota, Masami; Inami, Toshiya; Tsutsui, Satoshi*; Hao, L.*; Hasegawa, Tomoo*; Iwasa, Kazuaki*; Murakami, Yoichi; Sugawara, Hitoshi*; Saha, S. R.*; et al.

no journal, , 

PrRuP shows a metal-insulator (MI) transition at 62 K accompanied by a structural phase transition. Because LaRuP without electrons does not shows the MI transition, electrons in the Pr atom plays an important role in the transition. In order to elucidate a modulation of electronic states of Pr, we have carried out a resonant X-ray scattering study of PrRuP at Pr - and -edges. Below , resonant signal at the absorption main-edge was successfully observed at the superlattice reflections of the modulation vector in addition to the energy-independent component from the lattice distortion. Because the reflection contains the difference of anomalous scattering factors between two Pr atoms in the unit cell, two different electronic states are actually ordered below . Furthermore we found that the polarization of X-ray is mostly unrotated even at the resonance, which indicates that the resonant scattering in PrRuP is almost isotropic.

Neutron diffraction study of pressure-induced phase separation of LaD

Aoki, Katsutoshi; Machida, Akihiko; Honda, Mitsunori; Hattori, Takanori; Sano, Asami; Watanuki, Tetsu; Katayama, Yoshinori; Komatsu, Kazuki*; Arima, Hiroshi; Otomo, Toshiya*; et al.

no journal, , 

Neutron diffraction measurements have revealed that LaD undergoes phase separation at high pressure with the relocation of deuterium atoms in the interstitial sites of La metal lattice. Deuterium atoms, which occupy the tetrahedral sites of the fcc metal lattice in LaD, move into the empty octahedral sites at 11 GPa to form LaD and LaD both having fcc metal lattices. Mono-hydride with an NaCl structure, which is common for mono-hydrides of transition metals, is formed in rare-earth metals for the first time. The first-principle calculations showed that LaH is stable at low pressure and it undergoes a phase separation into LaH and LaH at 10 GPa, which is excellent agreement with the experimental results. Enthalpy comparison shows that unusual volume contraction in LaH than LaH explains the phase separation phenomena. Lattice dynamics calculations on these lanthanum hydrides shed light on the detailed mechanism.

Formation of NaCl-type mono-deuteride in La-D system at high pressure

Machida, Akihiko; Honda, Mitsunori; Hattori, Takanori; Sano, Asami; Watanuki, Tetsu; Katayama, Yoshinori; Aoki, Katsutoshi; Komatsu, Kazuki*; Arima, Hiroshi; Oshita, Hidetoshi*; et al.

no journal, , 

Formation of an NaCl-type mono-deuteride LaD has been found by neutron diffraction experiments at high pressure. The NaCl-type structure has been reported for alkaline hydrides and transition metal hydrides, but not for rare-earth metal hydrides. The NaCl-type mono-hydride is formed in rare-earth metals for the first time. Lanthanum mono-deuteride is formed as a result of the phase separation of the di-deuteride under high pressure. This result suggests that the three different hydrides, mono-, di-, and tri-hydrides, with the fcc metal lattice are realized. The hydrogen atoms occupy only O-sites, only T-sites and both O-sites and T-sites in the mono-, di-, and tri-hydrides, respectively. Hence, it is expected that the H-M bonding nature is different for each hydride.