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Sampling-dependent systematic errors in effective harmonic models
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0001-6437-5889
2019 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 99, no 18, article id 184304Article in journal (Refereed) Published
Abstract [en]

Effective harmonic methods allow for calculating temperature-dependent phonon frequencies by incorporating the anharmonic contributions into an effective harmonic Hamiltonian. The systematic errors arising from such an approximation are explained theoretically and quantified by density-functional-theory-based numerical simulations. Two techniques with different approaches for sampling the finite-temperature phase space in order to generate the force-displacement data are compared. It is shown that the error in free energy obtained by using either can exceed that obtained from 0 K harmonic lattice dynamics analysis, which neglects the anharmonic effects.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2019. Vol. 99, no 18, article id 184304
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Condensed Matter Physics
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URN: urn:nbn:se:uu:diva-386450DOI: 10.1103/PhysRevB.99.184304ISI: 000469325500005OAI: oai:DiVA.org:uu-386450DiVA, id: diva2:1329293
Available from: 2019-06-24 Created: 2019-06-24 Last updated: 2019-06-24Bibliographically approved

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Metsanurk, ErkiKlintenberg, Mattias

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