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

Henrik Levämäki (), Liyun Tian, Kalevi Kokko and Levente Vitos
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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
Levente Vitos: Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology

The European Physical Journal B: Condensed Matter and Complex Systems, 2018, vol. 91, issue 6, 1-7

Abstract: 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.

Date: 2018
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DOI: 10.1140/epjb/e2018-90166-9

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