Localized Soft Vibrational Modes and Coherent Structural Phase Transformations in Rutile TiO2 Nanoparticles under Negative Pressure

descriptionPublicationkeyboard_double_arrow_right Article , Other literature type 07 Jul 2022 United Kingdom English Publisher:American Chemical Society (ACS)Journal:Nano Letters, volume 22, pages 5,922-5,928 (issn: 1530-6984, eissn: 1530-6992,

Copyright policy )Funded by:UKRI | Support for the UKCP cons..., UKRI | Support for the UKCP cons..., UKRI | EPSRC Centre for Doctoral... +1 projects

Authors: Kang Wang; Carla Molteni; Peter D. Haynes;

doi: 10.1021/acs.nanolett.2c01939 , 10.5281/zenodo.6762657 , 10.5281/zenodo.6771114 , 10.5281/zenodo.6762658

pmid: 35797495

pmc: PMC9335867

handle: 10044/1/98572

Localized Soft Vibrational Modes and Coherent Structural Phase Transformations in Rutile TiO2 Nanoparticles under Negative Pressure

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Abstract

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.

Country

United Kingdom

Related Organizations

Imperial College London
United Kingdom
Kings College London, University of London
United Kingdom
King's College London
United Kingdom

Keywords

Technology, Chemistry, Multidisciplinary, coherent structural phase transformations, Materials Science, INDUCED AMORPHIZATION, Materials Science, Multidisciplinary, TRANSITIONS, Condensed Matter, 530, Physics, Applied, CONSTANT, size effect, LATTICE-DYNAMICS, Physical, TiO2 nanoparticles soft vibrational modes localized distortion size effect coherent structural phase transformations density functional theory, Nanoscience & Nanotechnology, soft vibrational modes, density functional theory, Multidisciplinary, Science & Technology, STABILITY, Chemistry, Physical, Physics, Chemistry, Physics, Condensed Matter, Applied, Physical Sciences, Science & Technology - Other Topics, localized distortion, TiO2 nanoparticles, SIZE DEPENDENCE

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