Volume-dependent potential approach for tungsten

Genady Davidov; David Fuks; Simon Dorfman; Genrich L. Krasko

doi:10.1002/(SICI)1097-461X(1999)71:4<343::AID-QUA7>3.0.CO;2-Y

Volume-dependent potential approach for tungsten

Genady Davidov, David Fuks, Simon Dorfman, Genrich L. Krasko

Department of Materials Engineering

Research output: Contribution to journal › Article › peer-review

Abstract

A scheme to produce density-of-states-(DOS)-dependent potentials for d-metals on the basis of the local density approximation calculations is suggested. As an example this scheme is applied to construct a DOS-dependent potential for tungsten. The second moment of the tungsten DOS is calculated. We show that the obtained potentials give a good agreement of cohesive properties with the experimental data.

Original language	English
Pages (from-to)	343-348
Number of pages	6
Journal	International Journal of Quantum Chemistry
Volume	71
Issue number	4
DOIs	https://doi.org/10.1002/(SICI)1097-461X(1999)71:4<343::AID-QUA7>3.0.CO;2-Y
State	Published - 1 Jan 1999

Keywords

Band structure calculations
Density-of-states moments
Thermal properties
Tungsten

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

Access to Document

10.1002/(SICI)1097-461X(1999)71:4<343::AID-QUA7>3.0.CO;2-Y

Cite this

@article{e59fb5a3259d4bf0b57d3d4a29519567,

title = "Volume-dependent potential approach for tungsten",

abstract = "A scheme to produce density-of-states-(DOS)-dependent potentials for d-metals on the basis of the local density approximation calculations is suggested. As an example this scheme is applied to construct a DOS-dependent potential for tungsten. The second moment of the tungsten DOS is calculated. We show that the obtained potentials give a good agreement of cohesive properties with the experimental data.",

keywords = "Band structure calculations, Density-of-states moments, Thermal properties, Tungsten",

author = "Genady Davidov and David Fuks and Simon Dorfman and Krasko, {Genrich L.}",

year = "1999",

month = jan,

day = "1",

doi = "10.1002/(SICI)1097-461X(1999)71:4<343::AID-QUA7>3.0.CO;2-Y",

language = "English",

volume = "71",

pages = "343--348",

journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "John Wiley and Sons Inc.",

number = "4",

}

TY - JOUR

T1 - Volume-dependent potential approach for tungsten

AU - Davidov, Genady

AU - Fuks, David

AU - Dorfman, Simon

AU - Krasko, Genrich L.

PY - 1999/1/1

Y1 - 1999/1/1

N2 - A scheme to produce density-of-states-(DOS)-dependent potentials for d-metals on the basis of the local density approximation calculations is suggested. As an example this scheme is applied to construct a DOS-dependent potential for tungsten. The second moment of the tungsten DOS is calculated. We show that the obtained potentials give a good agreement of cohesive properties with the experimental data.

AB - A scheme to produce density-of-states-(DOS)-dependent potentials for d-metals on the basis of the local density approximation calculations is suggested. As an example this scheme is applied to construct a DOS-dependent potential for tungsten. The second moment of the tungsten DOS is calculated. We show that the obtained potentials give a good agreement of cohesive properties with the experimental data.

KW - Band structure calculations

KW - Density-of-states moments

KW - Thermal properties

KW - Tungsten

UR - http://www.scopus.com/inward/record.url?scp=3342998712&partnerID=8YFLogxK

U2 - 10.1002/(SICI)1097-461X(1999)71:4<343::AID-QUA7>3.0.CO;2-Y

DO - 10.1002/(SICI)1097-461X(1999)71:4<343::AID-QUA7>3.0.CO;2-Y

M3 - Article

AN - SCOPUS:3342998712

SN - 0020-7608

VL - 71

SP - 343

EP - 348

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 4

ER -

Volume-dependent potential approach for tungsten

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this