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Ab initio pair potentials for FCC metals: An application of the method of Moebius transform

Technical Report:

Abstract

We use the method of Moebius transform introduced by one of us (Chen, Phys. Rev. Lett. 64, 1193 (1990)) to obtain pair potentials for fcc metals from first principles total energy calculations. The derivation is exact for radial potentials and it converges much faster than the earlier reported method of Carlsson-Gelatt-Ehrenreich. We have tested this formulation for Cu using the tight binding representation of the linear muffin tin orbital method. Our results agree with those obtained by Carlsson et al. and qualitatively with the other Morse-type pair potentials derived from effective medium theories. (author). 18 refs, 3 figs, 3 tabs.
Publication Date:
Oct 01, 1991
Product Type:
Technical Report
Report Number:
IC-91/351
Reference Number:
SCA: 665000; PA: AIX-23:018336; SN: 92000661949
Resource Relation:
Other Information: PBD: Oct 1991
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COPPER; PAIRING ENERGY; FCC LATTICES; MORSE POTENTIAL; 665000; PHYSICS OF CONDENSED MATTER
OSTI ID:
10118579
Research Organizations:
International Centre for Theoretical Physics (ICTP), Trieste (Italy)
Country of Origin:
IAEA
Language:
English
Other Identifying Numbers:
Other: ON: DE92617440; TRN: XA9230519018336
Availability:
OSTI; NTIS (US Sales Only); INIS
Submitting Site:
INIS
Size:
15 p.
Announcement Date:
Jun 30, 2005

Technical Report:

Citation Formats

Mookerjee, A, Nanxian, Chen, Kumar, V, and Satter, M A. Ab initio pair potentials for FCC metals: An application of the method of Moebius transform. IAEA: N. p., 1991. Web.
Mookerjee, A, Nanxian, Chen, Kumar, V, & Satter, M A. Ab initio pair potentials for FCC metals: An application of the method of Moebius transform. IAEA.
Mookerjee, A, Nanxian, Chen, Kumar, V, and Satter, M A. 1991. "Ab initio pair potentials for FCC metals: An application of the method of Moebius transform." IAEA.
@misc{etde_10118579,
title = {Ab initio pair potentials for FCC metals: An application of the method of Moebius transform}
author = {Mookerjee, A, Nanxian, Chen, Kumar, V, and Satter, M A}
abstractNote = {We use the method of Moebius transform introduced by one of us (Chen, Phys. Rev. Lett. 64, 1193 (1990)) to obtain pair potentials for fcc metals from first principles total energy calculations. The derivation is exact for radial potentials and it converges much faster than the earlier reported method of Carlsson-Gelatt-Ehrenreich. We have tested this formulation for Cu using the tight binding representation of the linear muffin tin orbital method. Our results agree with those obtained by Carlsson et al. and qualitatively with the other Morse-type pair potentials derived from effective medium theories. (author). 18 refs, 3 figs, 3 tabs.}
place = {IAEA}
year = {1991}
month = {Oct}
}