Vacancy formation energies for fcc and bcc transition metals

T. Korhonen, M.J. Puska, R.M. Nieminen

Research output: Contribution to journalArticleScientificpeer-review

141 Citations (Scopus)
149 Downloads (Pure)

Abstract

We have performed first-principles total-energy calculations for vacancy formation energies in six bcc (V, Cr, Nb, Mo, Ta, W) and six fcc (Ni, Cu, Pd, Ag, Pt, Au) transition metals within the local-density approximation of the density-functional theory. The calculations are done using the full-potential linear-muffin-tin-orbital method employing the supercell technique. The calculated vacancy formation energies are in good agreement with experiments especially for the fcc metals, but in the case of V and Cr the calculated values are significantly larger than the experimental ones.
Original languageEnglish
Pages (from-to)9526-9532
Number of pages7
JournalPhysical Review B
Volume51
Issue number15
DOIs
Publication statusPublished - 15 Apr 1995
MoE publication typeA1 Journal article-refereed

Keywords

  • transition metals
  • vacancies

Fingerprint Dive into the research topics of 'Vacancy formation energies for fcc and bcc transition metals'. Together they form a unique fingerprint.

Cite this