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Lattice dynamics in FeSe via inelastic x-ray scattering and first-principles calculations
Naoki Murai, Tatsuo Fukuda, Masamichi Nakajima +4
We report an inelastic x-ray scattering investigation of phonons in FeSe superconductor. Comparing the experimental phonon dispersion with density functional theory (DFT) calculati…
Benchmark of density functional theory for superconductors in elemental materials
Mitsuaki Kawamura, Yuma Hizume, Taisuke Ozaki
Systematic benchmark calculations for elemental bulks are presented to validate the accuracy of density functional theory for superconductors. We developed a method to treat the sp…
"Visible" 5d orbital states in a pleochroic oxychloride
Daigorou Hirai, Takeshi Yajima, Daisuke Nishio-Hamane +7
Transition metal compounds sometimes exhibit beautiful colors. We report here on a new oxychloride Ca3ReO5Cl2 which shows unusually distinct pleochroism; that is, the material exhi…
One-dimensionalization by Geometrical Frustration in the Anisotropic Triangular Lattice of the 5d Quantum Antiferromagnet Ca3ReO5Cl2
Daigorou Hirai, Kazuhiro Nawa, Mitsuaki Kawamura +2
We report on the emergence of antiferromagnetic spin chains from two-dimensionally aligned spins on the anisotropic triangular lattice (ATL) in the insulating calcium rhenium oxych…