Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 161, Issue -, Pages 403-414Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2019.01.046
Keywords
Bader charge; Electronic structure; Oxidation state
Categories
Funding
- U.S. Department of Energy [DE-FG02-07ER15842]
- University of Oulu, Finland graduate school
- U.S. Department of Energy (DOE) [DE-FG02-07ER15842] Funding Source: U.S. Department of Energy (DOE)
Ask authors/readers for more resources
Despite their simplicity, the concepts of oxidation states (OS) and Bader charge are widely used in the analysis of experimental data and theoretical calculations for gaining physical and chemical insights. However, a connection between the OS and Bader charge has not been generally demonstrated. To our knowledge, all previous works concerning this connection were limitted to a small number of compounds. The aim of this work was to find a dependency between OS and Bader charge for a large number of compounds from an open database. Using a simple machine learning algorithm, linear regression, we show that a correlation indeed exists for the binary oxide systems. The applicability of determining OS by Bader charges for binary oxides in mixed-valence compounds and surfaces is considered and the limits of validity of the approach is discussed.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available