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Volumn 61, Issue 12, 2000, Pages 8033-8042

Plasmonic excitations in noble metals: The case of Ag

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EID: 0000329570     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.61.8033     Document Type: Article
Times cited : (72)

References (50)
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    • N. W. Ashcroft and N. D. Mermin, Solid State Physics (Saunders College Press, Philadelphia 1976).
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    • N. Troullier and J.L. Martins, Phys. Rev. B 43, 1993 (1991). It requires (Formula presented) plane waves per Bloch state up to a cutoff energy of (Formula presented) in order to obtain a well-converged ground-state energy (less than (Formula presented), as well as single-electron energies and orbitals up to (Formula presented). The lattice constant has been set to the experimental value of the fcc crystal structure of Ag, namely, (Formula presented). We have also solved the Kohn-Sham equations with (Formula presented), which corresponds to an externally applied hydrostatic pressure of 63 GPa, assuming that Ag maintains a fcc structure under such a high pressure.
    • (1991) Phys. Rev. B , vol.43 , pp. 1993
    • Troullier, N.1    Martins, J.2
  • 43
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    • To evaluate (Formula presented) using Eq. (13), we have cut off the sum over n and m using bands up to an energy of (Formula presented). The integration over the first BZ has been performed using a (Formula presented) Monkhorst-Pack mesh [H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976)], in the irreducible BZ, which allows us to deal effectively with the topology of the Fermi surface of Ag. Indeed, this is a very dense mesh, and the calculation of (Formula presented) becomes certainly time and memory consuming. However, if one is to resolve the very narrow plasma resonance that Ag presents near the interband excitation threshold, it is then necessary to work with such a fine mesh. To calculate the dielectric matrix we have used a cutoff of 41 eV in (Formula presented) and (Formula presented), which amounts to using (Formula presented) matrices.
    • (1976) Phys. Rev. B , vol.13 , pp. 5188
    • Monkhorst, H.1    Pack, J.2
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    • K.-H. Lee and K.J. Chang, Phys. Rev. B 54, R8285 (1996).
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    • Chang, K.1
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    • W.H. Press, S.A. Teukolsky, W.T. Vetterling, and B.P. Flannery, Numerical Recipes (Cambridge University Press, Cambridge 1992). Using this algorithm, we work with the ratio of the numerators and denominators obtained when the degrees of the numerator and denominator are increased by 1. This allows us to avoid numerical overflow and round off problems which appear when a large number of points is used to fit the Padé approximant.
    • Press, W.1    Teukolsky, S.2    Vetterling, W.3    Flannery, B.4
  • 48
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    • Young-Cu Jin and K.J. Chang, Phys. Rev. B 59, 14 841 (1999).
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.