Fermi surface nesting and pre-martensitic softening in V and Nb at high pressures
2006 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 18, no 22, 5079-5085 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2006. Vol. 18, no 22, 5079-5085 p.
tin orbitals theory, soft phonon mode, brillouin-zone, special points, energy method, approximation
IdentifiersURN: urn:nbn:se:kth:diva-15779DOI: 10.1088/0953-8984/18/22/008ISI: 000238592500015ScopusID: 2-s2.0-33744474298OAI: oai:DiVA.org:kth-15779DiVA: diva2:333821
QC 201005252010-08-052010-08-05Bibliographically approved