First-principles investigation of monatomic gold wires under tension

He, Lianhua;Liu, Fang;Li, Ju;Rignanese, Gian-Marco;Zhou, Aihui
(2020) Computational Materials Science — Vol. 171, p. 109226 (2020)

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Authors
  • He, LianhuaDepartment of High Performance Computing Technology and Application Development, Computer Network Information Center, Chinese Academy of Sciences, Beijing, China
    Author
  • Liu, FangSchool of Statistics and Mathematics, Central University of Finance and Economics, Beijing, China
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  • Li, Juorcid-logoDepartment of Nuclear Science and Engineering and Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, USA
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  • Rignanese, Gian-Marcoorcid-logoUCLouvain
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  • Zhou, AihuiLSEC, Institute of Computational Mathematics and Scientific/Engineering Computing, Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing, China
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Abstract
Ab initio pseudopotential total-energy calculations on infinite monatomic chains of Au are performed within density functional theory. We use the density functional perturbation theory to study the phonon spectra of these gold wires as a function of strain. Our results show that there does not seem to be a range of strain for which the linear chain is stable, contrary to what was stated by Ribeiro and Cohen [Phys. Rev. B 68 (2003) 035423]. For low strain, the zigzag chain is the stable geometry; while for higher strain, the chains with two or more aligned gold atoms are found to be more stable. At the limit between these two regimes, we predict a transition structure (an asymmetric zigzag chain) to be the most stable.
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He, L., Liu, F., Li, J., Rignanese, G.-M., & Zhou, A. (2020). First-principles investigation of monatomic gold wires under tension. Computational Materials Science, 171, 109226. https://doi.org/10.1016/j.commatsci.2019.109226 (Original work published 2020)