Simulation data for "Localized soft vibrational modes and coherent structural phase transformations in rutile TiO2 nanoparticles under negative pressure"

Kang Wang*, Carla Molteni, Peter D Haynes

*Corresponding author for this work

Research output: Other contribution

Abstract

This repository contains: 1. Dataset of phonon calculations of TiO2 nanoprticles with various radii 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.
Original languageEnglish
TypeSimulation data and codes
DOIs
Publication statusPublished - 27 Jun 2022

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