Published June 27, 2022
| Version V2
Journal article
Open
Localized soft vibrational modes and coherent structural phase transformations in rutile TiO2 nanoparticles under negative pressure
Authors/Creators
- 1. Imperial College London
- 2. King's College London
Description
This repository contains: 1.Dataset of phonon calculations of TiO2 nanoprticles with various radius at negative pressure 2.The corresponding codes to generate dynamical matrix of nanoparticles based on DFT calculations of bulk dynamical matrix and the corresponding DFT input files.
Files
castep_phonon_data.zip
Files
(239.3 MB)
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