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  • Levamäki, Henrik, et al. (author)
  • Gradient-level and nonlocal density functional descriptions of Cu-Au intermetallic compounds
  • 2018
  • In: European Physical Journal B. - : SPRINGER. - 1434-6028 .- 1434-6036. ; 91:6
  • Journal article (peer-reviewed)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 beta(2) 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.
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Type of publication
journal article (1)
Type of content
peer-reviewed (1)
Author/Editor
Vitos, Levente (1)
Kokko, Kalevi (1)
Tian, Liyun (1)
Levamäki, Henrik (1)
University
Royal Institute of Technology (1)
Uppsala University (1)
Language
English (1)
Research subject (UKÄ/SCB)
Natural sciences (1)
Year
2018 (1)

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