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Gradient-level and ...
Gradient-level and nonlocal density functional descriptions of Cu-Au intermetallic compounds
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- Levamäki, Henrik (författare)
- KTH,Tillämpad materialfysik,Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden
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- Tian, Liyun (författare)
- KTH,Tillämpad materialfysik,Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden
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- Kokko, Kalevi (författare)
- Univ Turku, Dept Phys & Astron, Turku 20014, Finland.;Turku Univ, Ctr Mat & Surfaces MatSurf, Turku, Finland.
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- Vitos, Levente (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Hungarian Acad Sci, Inst Solid State Phys & Opt, Wigner Res Ctr Phys, POB 49, H-1525 Budapest, Hungary.;Uppsala Univ, Div Mat Theory, Dept Phys & Astron, Box 516, S-75121 Uppsala, Sweden.,Materialteori,Royal Inst Technol, Dept Mat Sci & Engn, Stockholm, Sweden; Hungarian Acad Sci, Inst Solid State Phys & Opt, Wigner Res Ctr Phys, POB 49, H-1525 Budapest, Hungary
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(creator_code:org_t)
- 2018-06-22
- 2018
- Engelska.
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Ingår i: European Physical Journal B. - : SPRINGER. - 1434-6028 .- 1434-6036. ; 91:6
- Relaterad länk:
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https://doi.org/10.1...
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https://link.springe...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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