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

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 09 Feb 2019 English Publisher:Zenodo
Authors: Posysaev, Sergei; Miroshnichenko, Olga; Le, Duy; Alatalo, Matti; Rahman, Talat S.;

doi: 10.5281/zenodo.2560890 , 10.5281/zenodo.2561006 , 10.5281/zenodo.2560895 , 10.5281/zenodo.2563185

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

Abstract

This repository contains dataset and related code used in Posysaev, S., Miroshnichenko, O., Alatalo, M., Le, D. & Rahman, T. S. Oxidation states of binary oxides from data analytics of the electronic structure. Comput. Mater. Sci. 161, 403–414 (2019) https://doi.org/10.1016/j.commatsci.2019.01.046. Full_for_SV_and_MV.csv: The dataset used in this paper. It was generated from AFLOW in May 2017. quick_check.py: Explore trend between Bader charges and oxidation states for binaries with AFLOW database and Python. Requirements: pandas, requests, re, matplotlib, mendeleev. How to use: a path to save data and desired anion and cation need to be specified in the code. An updated version may be also available on GitHub.

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Keywords

Bader charge, oxidation state, electronic structure

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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