Elasticity of the superconducting metals V, Nb, Ta, Mo, and W at high pressure

L. Koči, Y. Ma, A. R. Oganov, P. Souvatzis, and R. Ahuja
Phys. Rev. B 77, 214101 – Published 2 June 2008

Abstract

First-principles calculations have been performed for V, Nb, Ta, Mo, and W. The recently discovered bccrhombohedral transition for vanadium [Phys. Rev. Lett. 98, 085502 (2007)] was confirmed as the mechanical instability of c44 was found at P=80GPa. Furthermore, the c11, c12, and c44 constants for the group-V elements showed erratic behaviors whereas the constants for the group-VI elements were monotonically increasing with pressure. The metals were analyzed with Fermi surface calculations, showing shrinking nesting vectors with pressure for V, Nb, and Ta but were not seen for Mo and W. From electronic topological transition contributions, a critical energy closely situated to the Fermi level for vanadium could be the reason why the elastic constants of V and Nb were difficult to reproduce at ambient pressure.

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  • Received 28 December 2007

DOI:https://doi.org/10.1103/PhysRevB.77.214101

©2008 American Physical Society

Authors & Affiliations

L. Koči1, Y. Ma2,3, A. R. Oganov2,4, P. Souvatzis1, and R. Ahuja1,5

  • 1CMT Group, Department of Physics, Uppsala University, S-751 21 Uppsala, Sweden
  • 2Laboratory of Crystallography, Department of Materials, Swiss Federal Institute of Technology (ETH) Zurich, Zurich CH-8093, Switzerland
  • 3National Laboratory of Superhard Materials, Jilin University, Changchun 130012, People’s Republic of China
  • 4Geological Department, Moscow State University, 119992 Moscow, Russia
  • 5Applied Material Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-10044 Stockholm, Sweden

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Issue

Vol. 77, Iss. 21 — 1 June 2008

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