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

doi:10.1103/PhysRevB.59.11693

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 language	English
Journal	Physical Review B
Volume	59
Issue number	18
Pages (from-to)	11693-11703
ISSN	2469-9950
DOIs	https://doi.org/10.1103/PhysRevB.59.11693
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

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Cite this

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title = "First-principles calculations of the vacancy formation energy in transition and noble metals",

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].",

keywords = "ELECTRONIC-STRUCTURE, SURFACE, NI, THERMAL-EQUILIBRIUM, CU, POSITRON-ANNIHILATION, GROUND-STATE PROPERTIES, CHARGE-DENSITY, FCC, CRYSTAL-STRUCTURE",

author = "P.A. Korzhavyi and Abrikosov, {Igor A.} and B{\"o}rje Johansson and Andrei Ruban and Skriver, {Hans Lomholt}",

note = "Copyright (1999) by the American Physical Society.",

year = "1999",

doi = "10.1103/PhysRevB.59.11693",

language = "English",

volume = "59",

pages = "11693--11703",

journal = "Physical Review B (Condensed Matter and Materials Physics)",

issn = "1098-0121",

publisher = "American Physical Society",

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TY - JOUR

T1 - First-principles calculations of the vacancy formation energy in transition and noble metals

AU - Korzhavyi, P.A.

AU - Abrikosov, Igor A.

AU - Johansson, Börje

AU - Ruban, Andrei

AU - Skriver, Hans Lomholt

N1 - Copyright (1999) by the American Physical Society.

PY - 1999

Y1 - 1999

N2 - 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].

AB - 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].

KW - ELECTRONIC-STRUCTURE

KW - SURFACE

KW - NI

KW - THERMAL-EQUILIBRIUM

KW - CU

KW - POSITRON-ANNIHILATION

KW - GROUND-STATE PROPERTIES

KW - CHARGE-DENSITY

KW - FCC

KW - CRYSTAL-STRUCTURE

U2 - 10.1103/PhysRevB.59.11693

DO - 10.1103/PhysRevB.59.11693

M3 - Journal article

VL - 59

SP - 11693

EP - 11703

JO - Physical Review B (Condensed Matter and Materials Physics)

JF - Physical Review B (Condensed Matter and Materials Physics)

SN - 1098-0121

IS - 18

ER -

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

Abstract

Bibliographical note

Keywords

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