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

Naoki Murai, Tatsuo Fukuda, Masamichi Nakajima, Mitsuaki Kawamura, Daisuke Ishikawa, Setsuko Tajima, and Alfred Q. R. Baron
Phys. Rev. B 101, 035126 – Published 16 January 2020

Abstract

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 nonmagnetic state, we found a significant disagreement between them. Improved overall agreement was obtained by allowing for spin polarization in the DFT calculations, despite the absence of magnetic order in the experiment. This calculation gives a realistic approximation, at the DFT level, of the disordered paramagnetic state of FeSe, in which strong spin fluctuations are present.

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  • Received 8 October 2019
  • Revised 13 December 2019

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

©2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Naoki Murai1,2,*, Tatsuo Fukuda3,2, Masamichi Nakajima4, Mitsuaki Kawamura5, Daisuke Ishikawa6,2, Setsuko Tajima4, and Alfred Q. R. Baron2

  • 1Materials and Life Science Division, J-PARC Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195, Japan
  • 2Materials Dynamics Laboratory, RIKEN SPring-8 Center, 1-1-1 Kouto, Sayo, Hyogo 679-5148, Japan
  • 3Materials Sciences Research Center, Japan Atomic Energy Agency (SPring-8/JAEA), 1-1-1 Kouto, Sayo, Hyogo 679-5148, Japan
  • 4Department of Physics, Osaka University, Toyonaka,Osaka 560-0043, Japan
  • 5Institute for Solid State Physics, The University of Tokyo, Kashiwa 277-8581, Japan
  • 6Research and Utilization Division, Japan Synchrotron Radiation Research Institute (SPring-8/JASRI), 1-1-1 Kouto, Sayo, Hyogo 679-5198, Japan

  • *naoki.murai@j-parc.jp

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Issue

Vol. 101, Iss. 3 — 15 January 2020

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