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.

Effect of magnetism on lattice dynamics in SrFeAs using high-resolution inelastic X-ray scattering

Murai, Naoki*; Fukuda, Tatsuo; Kobayashi, Tatsuya*; Nakajima, Masamichi*; Uchiyama, Hiroshi*; Ishikawa, Daisuke*; Tsutsui, Satoshi*; Nakamura, Hiroki; Machida, Masahiko; Miyasaka, Shigeki*; et al.

Physical Review B, 93(2), p.020301_1 - 020301_5, 2016/01

https://doi.org/10.1103/PhysRevB.93.020301

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

Mott gap excitations in twin-free YBaCuO ( = 93 K) studied by resonant inelastic X-ray scattering

Ishii, Kenji; Tsutsui, Kenji*; Endo, Yasuo*; Toyama, Takami*; Kuzushita, Kaori; Inami, Toshiya; Owada, Kenji; Maekawa, Sadamichi*; Masui, Takahiko*; Tajima, Setsuko*; et al.

Physical Review Letters, 94(18), p.187002_1 - 187002_4, 2005/05

https://doi.org/10.1103/PhysRevLett.94.187002

Mott gap excitations in the optimally doped high- superconductor YBaCuO ( = 93 K) have been studied by the resonant inelastic X-ray scattering method. Anisotropic spectra in the -plane are observed in a twin-free crystal. The excitation from the one-dimensional CuO chain is enhanced at 2 eV near the zone boundary of the direction, while the excitation from the CuO plane is broad at 1.5-4 eV and almost independent of the momentum transfer. Theoretical calculation based on the one-dimensional and two-dimensional Hubbard model reproduces the observed spectra when different values of the on-site Coulomb energy are assumed. The Mott gap of the CuO chain site is found to be much smaller than that of the CuO plane site.

Study of crystal field-phonon binding in CeAs by inelastic X-ray scattering

Arai, Yosuke*; Kuroda, Kenta*; Tsutsui, Satoshi*; Hirai, Daigoro*; Katayama, Wago*; Shin, S.*; Kubota, Masato; Nomoto, Takuya*; Suzuki, Hiroyuki*; Miyasaka, Shigeki*; et al.

no journal, , 

no abstracts in English

Effect of magnetism on lattice dynamics of SrFeAs via high-resolution inelastic X-ray scattering

Murai, Naoki; Fukuda, Tatsuo; Kobayashi, Tatsuya*; Nakajima, Masamichi*; Uchiyama, Hiroshi*; Ishikawa, Daisuke*; Tsutsui, Satoshi*; Nakamura, Hiroki; Machida, Masahiko; Miyasaka, Shigeki*; et al.

no journal, , 

We report the first IXS study of single crystals of SrFeAs that have been detwinned via application of in-plane uniaxial stress. Our results clearly show anisotropy in phonon structure below = characterized by mode splitting at tetragonally-equivalent momentum transfers. To the best of our knowledge, this is the first observation of phonon anisotropy in iron-pnictides at finite momentum transfers. We obtain good agreement with our results using calculations that are modified to account for a reduced magnetic moment and fluctuating magnetism. Previous efforts using either non-magnetic calculations or static magnetism tend to either get the dispersion wrong from non-magnetic calculations or strongly over-estimate the phonon mode splitting when static magnetism is included. Our model for the response below incorporates a phenomenological reduction in force constant anisotropy, by about 65%, that can be attributed to residual fast magnetic fluctuations. Above , all fluctuations are assumed to be fast and the response becomes the average of the results from the static magnetism. This serves as a starting point for a general model of phonons in iron-pnictides applicable to both non-magnetic and magnetic phases.

Systematic change of strongly correlated mechanism in low carrier system semimetal CeX

Arai, Yosuke*; Kuroda, Kenta*; Tsutsui, Satoshi*; Hirai, Daigoro*; Tanaka, Hiroaki*; Yuyang, D.*; Iwata, Takuma*; Katayama, Kazu*; Shin, S.*; Kubota, Masato; et al.

no journal, , 

no abstracts in English

Resonant inelastic X-ray scattering in strongly correlated electron systems

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

no journal, , 

Resonant inelastic X-ray scattering studies on high- superconductors NdCeCuO and YBaCuO are presented. In NdCuO and YBaCuO, which are Mott insulators, an excitation across the Mott gap is observed around 2 eV. The spectral weight of this excitation shifts to higher energy with increasing the momentum transfer and the dispersion of the excitation is larger along the direction than the direction. An intraband excitation in the upper Hubbard band emerges in the spectra of electron-doped NdCeCuO. As a function of the momentum transfer in the CuO plane, the excitation shifts to higher energy up to 2-2.5 eV at the zone boundary, accompanied by an increase of the spectral width. On the other hand, excitations from two inequivalent Cu sites in hole-doped YBaCuO are distinguished by the momentum dependence and the Mott gap of the CuO chain site is found to be much smaller than that of the CuO plane site.