Electronic structure and vibrational properties of Ba8Si46,Ba8AgnSi46n, and Ba8AunSi46n

J. S. Tse, T. Iitaka, T. Kume, H. Shimizu, K. Parlinski, H. Fukuoka, and S. Yamanaka
Phys. Rev. B 72, 155441 – Published 28 October 2005

Abstract

The electronic and vibrational structures of Ba8Si46 and Ba8MnSi46n, where some of the framework Si were replaced by metal (M=Ag or Au) have been studied. Theoretical calculations show that the nature of chemical bonding of the substituted clathrates and their vibrational properties are fundamentally different from Ba8Si46. Low-frequency vibrations associated with the motions of Ba in the large cages and the framework metals have been identified from their Raman spectra. A surprisingly large contribution of the low-frequency modes, particularly those which arise from the Ba vibrations in the large cages, to the electron-phonon coupling parameter in Ba8Si46 was found.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
3 More
  • Received 13 June 2005

DOI:https://doi.org/10.1103/PhysRevB.72.155441

©2005 American Physical Society

Authors & Affiliations

J. S. Tse

  • Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Canada S7N 5E2

T. Iitaka

  • Computational Astrophysics Lab, RIKEN, 2-1 Hirosawa, Wako, Saitama, 351-0198, Japan

T. Kume and H. Shimizu

  • Department of Materials Science, Gifu University, 1-1 Yanagido, Gifu 501-1193, Japan

K. Parlinski

  • Institute of Nuclear Physics, Polish Academy of Sciences, ul.Radzikowskiego 152, 31-342 Cracow, Poland

H. Fukuoka and S. Yamanaka

  • Department of Applied Chemistry, Graduate School of Engineering, Hiroshima University, Higashi-Hiroshima, 739-8527, Japan

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 72, Iss. 15 — 15 October 2005

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×