Optimized POSCAR files for a paper entitled "Effect of native point defects on the photocatalytic performance of ZIS"
Published: 26 December 2021| Version 1 | DOI: 10.17632/55sf4ykttj.1
Contributor:
Jiraroj T-ThienprasertDescription
This data contains optimised POSCAR file for each calculation. Example descriptions of symbols V_Z = Zn vacancy defect In_Zn = In substitution for Zn defect Zn_i = Zn interstitial defect chg+1 = charge state +1 chg-1 = charge state -1 chg-0 = charge state 0 or neutral
Files
Steps to reproduce
This data is calculated by using VASP version 5.4.4 as explained in the paper.
Institutions
Kasetsart University
Categories
Supplementation