# Ab-initio phonon calculation for Li2HfO3 / C2/c (15) / materials id 755352

https://mdr.nims.go.jp/datasets/7f4b08d4-e31c-4e5a-8950-b31cfc6b771d

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/e8ec24df-8ae5-49ab-a72e-c31ada5a5f39/download) ([Detail](https://mdr.nims.go.jp/filesets/e8ec24df-8ae5-49ab-a72e-c31ada5a5f39.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/709d9c0b-e0a1-418f-b0ac-7fef392e4fc7/download) ([Detail](https://mdr.nims.go.jp/filesets/709d9c0b-e0a1-418f-b0ac-7fef392e4fc7.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/d2eaa2e1-6fb4-47da-88fa-06b21f28d8c1/download) ([Detail](https://mdr.nims.go.jp/filesets/d2eaa2e1-6fb4-47da-88fa-06b21f28d8c1.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/d7191829-9bbb-4696-a319-d1327215058c/download) ([Detail](https://mdr.nims.go.jp/filesets/d7191829-9bbb-4696-a319-d1327215058c.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/359ecaac-0eea-40fd-98c6-9acbdb41cc74/download) ([Detail](https://mdr.nims.go.jp/filesets/359ecaac-0eea-40fd-98c6-9acbdb41cc74.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cabdec04-4d6f-4876-a910-47382a025d7c/download) ([Detail](https://mdr.nims.go.jp/filesets/cabdec04-4d6f-4876-a910-47382a025d7c.md))

## Id

7f4b08d4-e31c-4e5a-8950-b31cfc6b771d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-755352

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:25:24.465803Z

## Updated at

2023-05-14T09:42:00.808051Z

## Published at

2023-05-14T14:57:37.761940Z

## Doi



## First published url

http://phonondb.mtl.kyoto-u.ac.jp/

## Date published



## Recorded date published



## Resource type

dataset

## Manuscript type

na

## Collection

- id: d7aab932-8512-4b9a-b93d-b61f6e5e7019
  identifier: https://mdr.nims.go.jp/pid/d7aab932-8512-4b9a-b93d-b61f6e5e7019
  title: MDR phonon calculation database

## Title

- title: Ab-initio phonon calculation for Li2HfO3 / C2/c (15) / materials id 755352
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Li2HfO3 / C2/c (15)
    Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
    The initial crystal structure used to perform phonon calculation is obtained from the Materials Project using
    pymatgen MPRester. The phonon band structure paths are determined using SeeK-path.
  description_type: abstract
  lang: en

## Creator

- name: Atsushi Togo
  role: author
  orcid: https://orcid.org/0000-0001-8393-9766
  organization: National Institute for Materials Science
  department: MaDIS
  ror: https://ror.org/026v1ze26

## Contact agent

- name: Atsushi Togo
  email: togo.atsushi@nims.go.jp
  organization: NIMS
  ror: https://ror.org/026v1ze26

## Publisher

organization: NIMS
ror: https://ror.org/026v1ze26

## Managing organization

organization: National Institute for Materials Science
department: MaDIS
ror: https://ror.org/026v1ze26

## Keyword

- subject: Phonon
  schema: not_defined
- subject: Li2HfO3
  schema: not_defined
- subject: C2/c (15)
  schema: not_defined

## Rights

- description: Creative Commons Attribution 4.0 International
  identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: simulation

## Embargo



## Journal



## Conference



## Related item

- identifier: https://www.materialsproject.org/materials/mp-755352/
  identifier_type: URI
  relation_type: refers
  related_item_type: dataset

## Funding

- funder_name: MEXT
  description: Supported by MEXT Japan through ESISM (Elements Strategy Initiative
    for Structural Materials) of Kyoto University

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen

- name: Li2HfO3
  description: Li2HfO3
  identifier: mp-755352

## Chemical composition

- identifier: mp-755352
  description: Li2HfO3, Z=4

## Structure for specimen

- description: Li2HfO3 / C2/c (15)
  category_description: Li2HfO3 / C2/c (15)

## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method

- description: Calculation details are found in the phonon raw data.
  category_description: First principles phonon calculation

## Energy level/transition state



## Software

- name: phonopy
  identifier: https://github.com/phonopy/phonopy
- name: spglib
  identifier: https://github.com/spglib/spglib
- name: VASP
  identifier: https://www.vasp.at/

## Custom property



## Fileset

- id: e8ec24df-8ae5-49ab-a72e-c31ada5a5f39
  filename: band_structure.png
  content_type: image/png
  size: 81284
  md5: 8091b52acc5755ee84f52292b40bdefb
- id: 709d9c0b-e0a1-418f-b0ac-7fef392e4fc7
  filename: projected_dos.png
  content_type: image/png
  size: 48453
  md5: 07f6af70398817765d06e21decde79a5
- id: d2eaa2e1-6fb4-47da-88fa-06b21f28d8c1
  filename: thermal_properties.png
  content_type: image/png
  size: 26293
  md5: f50b6e4366f659f4ed9141844a368744
- id: d7191829-9bbb-4696-a319-d1327215058c
  filename: total_dos.png
  content_type: image/png
  size: 26817
  md5: e617ee938a41c9fa9d7fa9b5ec805522
- id: 359ecaac-0eea-40fd-98c6-9acbdb41cc74
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 20280
  md5: 2b41a5770546b94f2987761640fcd01e
- id: cabdec04-4d6f-4876-a910-47382a025d7c
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 948
  md5: 5e8b3bd09c8c98c3f9ee8ee4d20c405c

## Thumbnail

fileset_id: e8ec24df-8ae5-49ab-a72e-c31ada5a5f39
filename: band_structure.png