Email this article Using Doping to Modify the Properties of SrFeO3 and SrCoO3 Oxides: DFT Calculations of the Electronic Structure
- Authors: Gainutdinov I.I.1, Nemudry A.P.1, Zilberberg I.L.2
-
Affiliations:
- Institute of Solid State Chemistry and Mechanochemistry
- Boreskov Institute of Catalysis
- Issue: Vol 60, No 2 (2019)
- Pages: 171-178
- Section: Article
- URL: https://journals.rcsi.science/0022-4766/article/view/162044
- DOI: https://doi.org/10.1134/S002247661902001X
- ID: 162044
Cite item
Open Access
Access granted
Subscription Access
Abstract
The substitution of A and B cations in SrFeO3 and SrCoO3 oxides with the perovskite structure ABO3 is studied using ab initio DFT calculations in terms of their effect on the structural and electronic properties of these compounds. It is shown that the main effect of Nb, Ta, Mo, W substituents refers to the local increase of the cohesive energy (the decrease of the total energy) of the oxides. This change may reach 10 kJ/mol per 1% of the B dopant.
About the authors
I. I. Gainutdinov
Institute of Solid State Chemistry and Mechanochemistry
Author for correspondence.
Email: ur1742@gmail.com
Russian Federation, Novosibirsk
A. P. Nemudry
Institute of Solid State Chemistry and Mechanochemistry
Email: ur1742@gmail.com
Russian Federation, Novosibirsk
I. L. Zilberberg
Boreskov Institute of Catalysis
Email: ur1742@gmail.com
Russian Federation, Novosibirsk
Supplementary files
