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 language | English |
---|---|
Journal | Physical Review B |
Volume | 59 |
Issue number | 18 |
Pages (from-to) | 11693-11703 |
ISSN | 2469-9950 |
DOIs | |
Publication status | Published - 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