Oxidation states of binary oxides from data analytics of the electronic structure

Sergei Posysaev, Olga Miroshnichenko, Matti Alatalo, Duy Le*, Talat S. Rahman

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

10 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)403-414
Number of pages12
JournalComputational Materials Science
Publication statusPublished - 15 Apr 2019
MoE publication typeA1 Journal article-refereed


  • Bader charge
  • Electronic structure
  • Oxidation state


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