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  Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation

Knoop, F., Scheffler, M., & Carbogno, C. (2023). Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation. Physical Review B, 107(22): 224304. doi:10.1103/PhysRevB.107.224304.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000D-8151-5 Version Permalink: https://hdl.handle.net/21.11116/0000-000D-8155-1
Genre: Journal Article

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PhysRevB.107.224304.pdf (Publisher version), 2MB
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2023
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 Creators:
Knoop, Florian1, Author           
Scheffler, Matthias1, Author                 
Carbogno, Christian1, Author           
Affiliations:
1NOMAD, Fritz Haber Institute, Max Planck Society, ou_3253022              

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 Abstract: Ab initio Green-Kubo (aiGK) simulations of heat transport in solids allow for assessing lattice thermal conductivity in anharmonic or complex materials from first principles. In this work, we present a detailed account of their practical application and evaluation with an emphasis on noise reduction and finite-size corrections in semiconductors and insulators. To account for such corrections, we propose strategies in which all necessary numerical parameters are chosen based on the dynamical properties displayed during molecular dynamics simulations in order to minimize manual intervention. This paves the way for applying the aiGK method in semiautomated and high-throughput frameworks. The proposed strategies are presented and demonstrated for computing the lattice thermal conductivity at room temperature in the mildly anharmonic periclase MgO, and for the strongly anharmonic marshite CuI.

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Language(s): eng - English
 Dates: 2022-09-122023-04-272023-06-012023-06-07
 Publication Status: Issued
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevB.107.224304
 Degree: -

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Project name : NOMAD CoE - Novel materials for urgent energy, environmental and societal challenges
Grant ID : 951786
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)
Project name : TEC1p - Big-Data Analytics for the Thermal and Electrical Conductivity of Materials from First Principles
Grant ID : 740233
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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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: 12 Volume / Issue: 107 (22) Sequence Number: 224304 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008