First-principles calculations of the vacancy formation energy in transition and noble metals

P.A. Korzhavyi, Igor A. Abrikosov, Börje Johansson, Andrei Ruban, Hans Lomholt Skriver

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Abstract

Abstract: The vacancy formation energy and the vacancy formation volume of the 3d, 4d, and 5d transition and noble metals have been calculated within the local-density approximation. The calculations employ the order-N locally self-consistent Green's-function method in conjunction with a supercell approach and include electrostatic multipole corrections to the atomic sphere approximation. The results are in excellent agreement with available full-potential calculations and with the vacancy formation energies obtained in positron annihilation measurements. The variation of the vacancy formation energy through a transition-metal series and the effects of crystal and magnetic structure are investigated and discussed. [S0163-1829(99)07717-6].
Original languageEnglish
JournalPhysical Review B
Volume59
Issue number18
Pages (from-to)11693-11703
ISSN2469-9950
DOIs
Publication statusPublished - 1999

Bibliographical note

Copyright (1999) by the American Physical Society.

Keywords

  • ELECTRONIC-STRUCTURE
  • SURFACE
  • NI
  • THERMAL-EQUILIBRIUM
  • CU
  • POSITRON-ANNIHILATION
  • GROUND-STATE PROPERTIES
  • CHARGE-DENSITY
  • FCC
  • CRYSTAL-STRUCTURE

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