A1 Refereed original research article in a scientific journal
Gradient-level and nonlocal density functional descriptions of Cu-Au intermetallic compounds
Authors: Henrik Levämäki, Liyun Tian, Kalevi Kokko, Levente Vitos
Publisher: SPRINGER
Publication year: 2018
Journal: European Physical Journal B: Condensed Matter and Complex Systems
Journal name in source: EUROPEAN PHYSICAL JOURNAL B
Journal acronym: EUR PHYS J B
Article number: ARTN 128
Volume: 91
Issue: 6
Number of pages: 7
ISSN: 1434-6028
DOI: https://doi.org/10.1140/epjb/o2018-90166-9
Web address : https://link.springer.com/article/10.1140/epjb/e2018-90166-9
Self-archived copy’s web address: https://research.utu.fi/converis/portal/detail/Publication/32192792
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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