DFT aspects of the elastic, mechanical, magnetic, thermodynamic and optical properties of Ce3XY perovskites

Güler E., Güler M., UĞUR Ş., UĞUR G.

Philosophical Magazine, vol.102, no.3, pp.244-263, 2022 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 102 Issue: 3
  • Publication Date: 2022
  • Doi Number: 10.1080/14786435.2021.1988172
  • Journal Name: Philosophical Magazine
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Page Numbers: pp.244-263
  • Keywords: Rare earth, perovskites, elastic, magnetic, optical, DFT, GENERALIZED GRADIENT APPROXIMATION, ELECTRONIC-STRUCTURE, THERMOELECTRIC PROPERTIES, AB-INITIO, AL, PRESSURE, DIAMOND, PHONON, PB, SN
  • Ankara Haci Bayram Veli University Affiliated: Yes

Abstract

© 2021 Informa UK Limited, trading as Taylor & Francis Group.We report some unclarified physical properties of Ce3XY (X = Al, In and Y = C, N) inverse cubic perovskites by conducting a density functional theory (DFT) study. The elastic, mechanical, magnetic, thermodynamic and optical properties of these compounds were addressed. Obtained elastic data prove the mechanical stability, elastic anisotropy and brittle mechanical character for all investigated compounds. Vickers hardness values follow the Ce3InC > Ce3AlN > Ce3InN > Ce3AlC sequence. All compounds show ionic bonding except the Ce3AlC in which covalent bonding is dominant. Besides, all compounds exhibit ferromagnetic ordering. The calculated total magnetic moments arise between 2.22μB and 2.67μB. Their magnitudes follow Ce3InN > Ce3AlN > Ce3InC > Ce3AlC range. Temperature dependence of heat capacity, entropy, thermal conductivity and Debye temperature of the compounds exhibit identical characteristics of typical solids. Optical property results suggest that these compounds are both good optical absorbers and conductors, in particular for practical applications in the ultraviolet (UV) region.