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Fermi surface nesting and pre-martensitic softening in V and Nb at high pressures

Landa, A. (author)
Klepeis, J. (author)
Soderlind, P. (author)
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Naumov, I. (author)
Velikokhatnyi, O. (author)
Vitos, Levente (author)
KTH,Tillämpad materialfysik
Ruban, Andrei V. (author)
KTH,Tillämpad materialfysik
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 (creator_code:org_t)
2006-05-19
2006
English.
In: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 18:22, s. 5079-5085
  • Journal article (peer-reviewed)
Abstract Subject headings
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  • First-principles total-energy calculations were performed for the trigonal shear elastic constant (C-44) of body-centred cubic (bcc) V and Nb. A mechanical instability in C44 is found for V at pressures of similar to 2 Mbar which also shows a softening in Nb at pressures of similar to 0.5 Mbar. We argue that the pressure-induced shear instability (softening) of V (Nb) is due to the intra-band nesting of the Fermi surface.

Keyword

tin orbitals theory
soft phonon mode
brillouin-zone
special points
energy method
approximation

Publication and Content Type

ref (subject category)
art (subject category)

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