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Gradient-level and nonlocal density functional descriptions of Cu-Au intermetallic compounds

Author

Listed:
  • Henrik Levämäki

    (Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology)

  • Liyun Tian

    (Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology)

  • Kalevi Kokko

    (University of Turku
    Turku University Centre for Materials and Surfaces (MatSurf))

  • Levente Vitos

    (Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology
    Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences
    Division of Materials Theory, Uppsala University)

Abstract

We use three gradient level and two nonlocal density functional approximations to study the thermodynamic properties of Cu-Au compounds. It is found that a well-designed gradient level approximation (quasi non-uniform approximation, QNA) reproduces the experimental equilibrium volumes and the formation energies of L12 and L10 phases. On the other hand, QNA predicts a non-existent β2 phase, which can be remedied only when employing the nonlocal hybrid-level Heyd-Scuseria-Ernzerhof (HSE06) or Perdew-Burke-Ernzerhof (PBE0) approximations. Gradient-level approximations lead to similar electronic structures for the Cu-Au compounds whereas hybrids shift the d-band towards negative energies and account for the complex d-d hybridization more accurately.

Suggested Citation

  • Henrik Levämäki & Liyun Tian & Kalevi Kokko & Levente Vitos, 2018. "Gradient-level and nonlocal density functional descriptions of Cu-Au intermetallic compounds," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 91(6), pages 1-7, June.
    • Handle: RePEc:spr:eurphb:v:91:y:2018:i:6:d:10.1140_epjb_e2018-90166-9
    DOI: 10.1140/epjb/e2018-90166-9
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