2003/04/30 by Alexander Ignatov, A. Ignatov, S. Y. Savrasov +3 · 2 citations
Materials Science · Physics and Astronomy · #Ferroelectric and Piezoelectric Materials #Superconductivity in MgB2 and Alloys #Thermal Expansion and Ionic Conductivity #cond-mat.str-el #cond-mat.supr-con
paper · pdf · doi:10.1103/physrevb.68.220504
4 pages, 4 eps figures, replaces the older version
arxiv created 2003/08/19 · openalex publication_date 2003/12/23 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
To understand the role of electron-phonon interaction in superconducting MgCNi3 we have performed density-functional based linear response calculations of its lattice dynamical properties. A large coupling constant \ensuremathλ=1.51 is predicted and contributing phonons are identified as displacements of Ni atoms towards octahedral interstitials of the perovskite lattice. Instabilities found for some vibrational modes emphasize the role of anharmonic effects in resolving experimental controversies.