Ab initio molecular dynamic study of structure and atomic motions in SrCoO3-x and SrCo0.875Mo0.125O3-x

Igor Gainutdinov, Alexander Nemudry, Igor Zilberberg

Research output: Contribution to journalConference articlepeer-review

Abstract

We performed ab initio molecular dynamic simulations for SrCoMoO1-x and SrCo0.875Mo0.125O1-x (x = 0, 0.125, 0.25) compounds with VASP package. The Mo doping cause "contraction" of structure with lowering the volume of studied system and lowering the thermal expansion up to 2 times. Analysis of inner ionic motions showed that vacancies may move both to Co cation neighbor and Mo neighbor despite the Mo effective charge is about +2.6e but Co charge about +1.6e. The effective charges of ions during vacancy motion vary only by a small amount.

Original languageEnglish
Pages (from-to)435-438
Number of pages4
JournalMaterials Today: Proceedings
Volume25
DOIs
Publication statusPublished - 2019
Externally publishedYes
Event3rd All-Russian Conference, with International Participation Hot Topics of Solid State Chemistry : From New Ideas to New Materials, HTSSC 2019 - Novosibirsk, Russian Federation
Duration: 1 Oct 20195 Oct 2019

Keywords

  • Ab initio calculations
  • Density functional theory
  • Effective charge
  • Molecular dynamic
  • Non-stoichiometric oxides
  • Perovskites
  • CATION SUBSTITUTION
  • ELECTRONIC-STRUCTURE

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