All-electron local-density determination of the surface energy of transition metals

W(001) and V(001)

C. L. Fu, S. Ohnishi, H. J F Jansen, Arthur J Freeman

Research output: Contribution to journalArticle

57 Citations (Scopus)

Abstract

The surface energies of W(001) and V(001) are determined theoretically within local-density-functional theory employing the all-electron full-potential linearized augmented-plane-wave method. The calculated values are 5.1 J/m2 for W(001) in good agreement with experiment and 3.4 J/m2 for V(001). Multilayer surface-relaxation calculations show that the surface-relaxation energy is small and amounts to only a few percent of the surface energy. The surface entropy at sufficient high temperatures for the W(001) surface, as deduced from a comparison of our calculated result and high-temperature experimental surface-energy values, is large (1.5×10-3 J/m2 deg).

Original languageEnglish
Pages (from-to)1168-1171
Number of pages4
JournalPhysical Review B
Volume31
Issue number2
DOIs
Publication statusPublished - 1985

Fingerprint

Interfacial energy
Surface relaxation
surface energy
Transition metals
transition metals
Electrons
electrons
Density functional theory
Multilayers
Entropy
Temperature
plane waves
entropy
density functional theory
Experiments
energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

All-electron local-density determination of the surface energy of transition metals : W(001) and V(001). / Fu, C. L.; Ohnishi, S.; Jansen, H. J F; Freeman, Arthur J.

In: Physical Review B, Vol. 31, No. 2, 1985, p. 1168-1171.

Research output: Contribution to journalArticle

@article{789390e26a744f08a38efe4000b9e33b,
title = "All-electron local-density determination of the surface energy of transition metals: W(001) and V(001)",
abstract = "The surface energies of W(001) and V(001) are determined theoretically within local-density-functional theory employing the all-electron full-potential linearized augmented-plane-wave method. The calculated values are 5.1 J/m2 for W(001) in good agreement with experiment and 3.4 J/m2 for V(001). Multilayer surface-relaxation calculations show that the surface-relaxation energy is small and amounts to only a few percent of the surface energy. The surface entropy at sufficient high temperatures for the W(001) surface, as deduced from a comparison of our calculated result and high-temperature experimental surface-energy values, is large (1.5×10-3 J/m2 deg).",
author = "Fu, {C. L.} and S. Ohnishi and Jansen, {H. J F} and Freeman, {Arthur J}",
year = "1985",
doi = "10.1103/PhysRevB.31.1168",
language = "English",
volume = "31",
pages = "1168--1171",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "2",

}

TY - JOUR

T1 - All-electron local-density determination of the surface energy of transition metals

T2 - W(001) and V(001)

AU - Fu, C. L.

AU - Ohnishi, S.

AU - Jansen, H. J F

AU - Freeman, Arthur J

PY - 1985

Y1 - 1985

N2 - The surface energies of W(001) and V(001) are determined theoretically within local-density-functional theory employing the all-electron full-potential linearized augmented-plane-wave method. The calculated values are 5.1 J/m2 for W(001) in good agreement with experiment and 3.4 J/m2 for V(001). Multilayer surface-relaxation calculations show that the surface-relaxation energy is small and amounts to only a few percent of the surface energy. The surface entropy at sufficient high temperatures for the W(001) surface, as deduced from a comparison of our calculated result and high-temperature experimental surface-energy values, is large (1.5×10-3 J/m2 deg).

AB - The surface energies of W(001) and V(001) are determined theoretically within local-density-functional theory employing the all-electron full-potential linearized augmented-plane-wave method. The calculated values are 5.1 J/m2 for W(001) in good agreement with experiment and 3.4 J/m2 for V(001). Multilayer surface-relaxation calculations show that the surface-relaxation energy is small and amounts to only a few percent of the surface energy. The surface entropy at sufficient high temperatures for the W(001) surface, as deduced from a comparison of our calculated result and high-temperature experimental surface-energy values, is large (1.5×10-3 J/m2 deg).

UR - http://www.scopus.com/inward/record.url?scp=0009633956&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0009633956&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.31.1168

DO - 10.1103/PhysRevB.31.1168

M3 - Article

VL - 31

SP - 1168

EP - 1171

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 2

ER -