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Phono3py input data to calculate lattice thermal conductvities for rocksalt-PbS

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Forces and parameters required for non-analytical term correction (Born
effective charges and dielectric constants) were calculated using VASP code.
Input configurations are found in vasp-settings.tar.xz. Unit cell and
supercell size are found in phono3py_params.yaml.xz. Structure optimization
and calculation of Born effective charges and dielectric constants were
performed using the unit cell structure but not the primitive cell.

Phono3py input data used to calculate the lattice thermal conductivities of
rocksalt-PbS in Fig.17 of the paper  https://doi.org/10.7566/JPSJ.92.012001.
Visit phono3py web site to find how to use this data.

Description

Creator
Contact agent
  • Name
    Atsushi Togo
    Email
    togo.atsushi@nims.go.jp
    Organization
    National Institute for Materials Science
Keyword
Resource type
Data origin
Publisher
Rights statement
License description
  • Creative Commons Attribution 4.0 International
Related item
Funding reference
  • Award title
    Supported by MEXT Japan through ESISM (Elements Strategy Initiative for Structural Materials) of Kyoto University

Method

Computational methods
  • Category description
    First principles anharmonic phonon calculation
    Description
    Calculation details are found in https://doi.org/10.7566/JPSJ.92.012001
Software
  • Name
    phonopy
    Identifier
    https://github.com/phonopy/phonopy
    Name
    spglib
    Identifier
    https://github.com/spglib/spglib
    Name
    phono3py
    Identifier
    https://github.com/phonopy/phono3py
    Name
    VASP
    Identifier
    https://www.vasp.at/

Instruments

Specimen details

Specimen type
  • Title
    rocksalt-PbS
    Description
    rocksalt-PbS
Chemical composition
  • Description
    rocksalt-PbS
    Identifier - Local
    rocksalt-PbS
Crystallographic structure
  • Description
    rocksalt-PbS
    Category description
    rocksalt-PbS

Items

Thumbnail Title Date Uploaded Size Visibility Actions
phono3py_params.yaml.xz 74.3 KB MDR Open
vasp-settings.tar.xz 696 Bytes MDR Open