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Tight-binding total-energy method for transition and noble metals

Publication ,  Journal Article
Cohen, RE; Mehl, MJ; Papaconstantopoulos, DA
Published in: Physical Review B
January 1, 1994

A general tight-binding total-energy (TBTE) method is presented that accurately predicts energy differences caused by small perturbations such as those occurring in the evaluation of elastic constants and phonon spectra as well as energy differences from large changes in structure such as structural energy differences, equations of state, and defect energies. Unlike other quantitative TBTE models, no pair potential is required. In addition, we only fit to the band structure and total energies obtained from fcc and bcc first-principles calculations, although we could fit to other data as needed. We have applied the method to 11 transition and noble metals and obtained elastic constants, phonon spectra, and vacancy formation energies in very good agreement with both local-density theory and experiment. © 1994 The American Physical Society.

Duke Scholars

Published In

Physical Review B

DOI

ISSN

0163-1829

Publication Date

January 1, 1994

Volume

50

Issue

19

Start / End Page

14694 / 14697
 

Citation

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Cohen, R. E., Mehl, M. J., & Papaconstantopoulos, D. A. (1994). Tight-binding total-energy method for transition and noble metals. Physical Review B, 50(19), 14694–14697. https://doi.org/10.1103/PhysRevB.50.14694
Cohen, R. E., M. J. Mehl, and D. A. Papaconstantopoulos. “Tight-binding total-energy method for transition and noble metals.” Physical Review B 50, no. 19 (January 1, 1994): 14694–97. https://doi.org/10.1103/PhysRevB.50.14694.
Cohen RE, Mehl MJ, Papaconstantopoulos DA. Tight-binding total-energy method for transition and noble metals. Physical Review B. 1994 Jan 1;50(19):14694–7.
Cohen, R. E., et al. “Tight-binding total-energy method for transition and noble metals.” Physical Review B, vol. 50, no. 19, Jan. 1994, pp. 14694–97. Scopus, doi:10.1103/PhysRevB.50.14694.
Cohen RE, Mehl MJ, Papaconstantopoulos DA. Tight-binding total-energy method for transition and noble metals. Physical Review B. 1994 Jan 1;50(19):14694–14697.

Published In

Physical Review B

DOI

ISSN

0163-1829

Publication Date

January 1, 1994

Volume

50

Issue

19

Start / End Page

14694 / 14697