Using Doping to Modify the Properties of SrFeO 3 and SrCoO 3 Oxides: DFT Calculations of the Electronic Structure

I. I. Gainutdinov, A. P. Nemudry, I. L. Zilberberg

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1 Citation (Scopus)

Abstract

The substitution of A and B cations in SrFeO 3 and SrCoO 3 oxides with the perovskite structure ABO 3 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.

Original languageEnglish
Pages (from-to)171-178
Number of pages8
JournalJournal of Structural Chemistry
Volume60
Issue number2
DOIs
Publication statusPublished - 1 Feb 2019
Externally publishedYes

Keywords

  • density functional theory
  • electronic structure
  • ion charges
  • perovskites
  • strontium cobaltite
  • strontium ferrite

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