English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Band-structure calculations for Ba6Ge25 and Ba4Na2Ge25 clathrates

Zerec, I., Yaresko, A., Thalmeier, P., & Grin, Y. (2002). Band-structure calculations for Ba6Ge25 and Ba4Na2Ge25 clathrates. Physical Review B, 66(4): 045115, pp. 045115-045115. doi:10.1103/PhysRevB.66.045115.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0015-3129-C Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0018-0684-E
Genre: Journal Article

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Zerec, I.1, Author              
Yaresko, A.1, Author              
Thalmeier, P.2, Author              
Grin, Y.3, Author              
Affiliations:
1Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863404              
2Peter Thalmeier, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863457              
3Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              

Content

show
hide
Free keywords: -
 Abstract: Electronic band structures for Ba6Ge25 and Ba4Na2Ge25 clathrates are calculated using linear muffin-tin orbital method within the local-density approximation. It is found that barium states strongly contribute to the density of states at the Fermi level and thus can influence the transport properties of the compounds. A sharp peak of the density of states is found just at the Fermi level. It is also shown that the shifting of barium atoms toward experimentally deduced split positions in Ba6Ge25 produces a splitting of this peak which may be interpreted as a band Jahn-Teller effect. If the locking of the barium atoms at the observed structural phase transition is assumed, this reduction of the density of states at the Fermi level can account for the experimentally observed decrease of the magnetic susceptibility and electrical resistivity at the phase transition, and the values of density of states are in agreement with low-temperature specific-heat measurements and variation of superconducting transition temperature with pressure.

Details

show
hide
Language(s): eng - English
 Dates: 2002-07-15
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: eDoc: 18626
ISI: 000177426400039
DOI: 10.1103/PhysRevB.66.045115
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Physical Review B
  Alternative Title : Phys. Rev. B
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: -
Pages: - Volume / Issue: 66 (4) Sequence Number: 045115 Start / End Page: 045115 - 045115 Identifier: ISSN: 0163-1829