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

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

doi:10.1016/j.commatsci.2019.01.046

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

Department of Applied Physics

Research output: Contribution to journal › Article › Scientific › peer-review

31 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	403-414
Number of pages	12
Journal	Computational Materials Science
Volume	161
DOIs	https://doi.org/10.1016/j.commatsci.2019.01.046
Publication status	Published - 15 Apr 2019
MoE publication type	A1 Journal article-refereed

Funding

We want to acknowledge CSC-Scientific Computing Ltd, Espoo, Finland for provided computational resources. The work of DL and TSR was supported partially from U.S. Department of Energy under grant DE-FG02-07ER15842 . SP gratefully acknowledges University of Oulu , Finland graduate school for provided travel Grants. Appendix A

Keywords

Bader charge
Electronic structure
Oxidation state

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10.1016/j.commatsci.2019.01.046

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title = "Oxidation states of binary oxides from data analytics of the electronic structure",

abstract = "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.",

keywords = "Bader charge, Electronic structure, Oxidation state",

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doi = "10.1016/j.commatsci.2019.01.046",

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T1 - Oxidation states of binary oxides from data analytics of the electronic structure

AU - Posysaev, Sergei

AU - Miroshnichenko, Olga

AU - Alatalo, Matti

AU - Le, Duy

AU - Rahman, Talat S.

PY - 2019/4/15

Y1 - 2019/4/15

N2 - 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.

AB - 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.

KW - Bader charge

KW - Electronic structure

KW - Oxidation state

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VL - 161

SP - 403

EP - 414

JO - Computational Materials Science

JF - Computational Materials Science

ER -

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

Abstract

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Keywords

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