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  Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au

Grabowski, B., Wippermann, S. M., Glensk, A., Hickel, T., & Neugebauer, J. (2015). Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au. Physical Review B, 91(20): 201103. doi:10.1103/PhysRevB.91.201103.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0019-2F9D-0 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0027-D553-5
Genre: Journal Article

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 Creators:
Grabowski, Blazej1, Author              
Wippermann, Stefan Martin2, Author              
Glensk, Albert3, Author              
Hickel, Tilmann3, Author              
Neugebauer, Jörg4, Author              
Affiliations:
1Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
2Atomistic Modelling, Interface Chemistry and Surface Engineering, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863350              
3Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
4Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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 Abstract: Application of the generalized gradient corrected functional within standard density-functional theory results in a dramatic failure for Au, leading to divergent thermodynamic properties well below the melting point. By combining the upsampled thermodynamic integration using Langevin dynamics technique with the random phase approximation, we show that inclusion of nonlocal many-body effects leads to a stabilization and to an excellent agreement with experiment. © Published by the American Physical Society.

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Language(s): eng - English
 Dates: 2015-05-15
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: DOI: 10.1103/PhysRevB.91.201103
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 91 (20) Sequence Number: 201103 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008