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.
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Contribution to the Topical Issue “Special issue in honor of Hardy Gross”, edited by C.A. Ullrich, F.M.S. Nogueira, A. Rubio, and M.A.L. Marques.
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Levämäki, H., Tian, L., Kokko, K. et al. Gradient-level and nonlocal density functional descriptions of Cu-Au intermetallic compounds. Eur. Phys. J. B 91, 128 (2018). https://doi.org/10.1140/epjb/e2018-90166-9
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DOI: https://doi.org/10.1140/epjb/e2018-90166-9