.ZIP
TiO2.zip (10 MB)
ARCHIVE
SrO.zip (4.09 MB)
ARCHIVE
SrO-biaixal-strain.zip (4.62 MB)
ARCHIVE
SrO-uniaxial-strain.zip (5.79 MB)
TEXT
Readme.txt (0.25 kB)
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Exploring the electronic structure properties and oxygen vacancies in SrTiO3 under strain
dataset
posted on 2024-07-12, 10:09 authored by Zhenyun LanZhenyun Lan, Tejs VeggeTejs Vegge, Ivano Eligio CastelliIvano Eligio CastelliThe data set contains all the relaxed structures in CONTCAR files and can be visualized with VESTA which is an open access program and can be downloaded online https://jp-minerals.org/vesta/en/. The related calculated total energy and input set parameters could be seen in the OUTCAR files.
And the band structure pdos can be obtained from vasprun by p4vasp
