Theoretical Insight on Anion Ordering, Strain and Doping Engineering on the Oxygen Evolution Reaction in BaTaO2N.zip (11.46 MB)
Download fileTheoretical Insight on Anion Ordering, Strain and Doping Engineering on the Oxygen Evolution Reaction in BaTaO2N
dataset
posted on 2021-04-26, 08:14 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.