The structural, magnetic, electronic, optical and mechanical properties of some rare earth sesquioxides Re2O3 (Re = Gd and Tb): first-principles calculations

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Durman S., ŞİMŞEK Ş.

Physica Scripta, vol.101, no.32, 2026 (SCI-Expanded, Scopus)

  • Publication Type: Article / Article
  • Volume: 101 Issue: 32
  • Publication Date: 2026
  • Doi Number: 10.1088/1402-4896/ae9142
  • Journal Name: Physica Scripta
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Compendex, INSPEC, zbMATH
  • Keywords: elastic properties, electronic structure, first-principles calculations, Gd2O3, optical, rare earth sesquioxides, Tb2O3
  • Open Archive Collection: AVESIS Open Access Collection
  • Hakkari University Affiliated: Yes

Abstract

This work presents a comprehensive study on the physical properties of A-type Re2O3 (Re = Gd, Tb) rare earth sesquioxides. The structural, magnetic, electronic, optical and mechanical properties of Gd2O3 and Tb2O3 sesquioxides were investigated using different theoretical approaches such as GGA-PBEsol (the Perdew-Burke-Ernzerhof functional tuned in particular for properties of solids), mbjLDA, HSE06 and GGA + Ueff based on density functional theory. Structural optimisations of the compounds under consideration were conducted utilising the GGA-PBEsol and HSE06 method and the findings show that they are in good agreement with the results in the literature. GGA-PBEsol, mbjLDA and HSE06 methods were utilised to accurately analyse the electronic properties of both compounds and the results demonstrate that both compounds are magnetic insulator materials with indirect band gap (Г–K). Additionally, the results obtained with the GGA + Ueff method also confirm that both compounds have indirect band gaps. The calculated magnetic moment of Gd and Tb atoms is found to be 6.926 µB and 5.916 µB, respectively. On the other hand, the frequency dependent dielectric function of Gd2O3 and Tb2O3 compounds was calculated for their potential applications in optical materials and the obtained results show that both compounds may be suitable for ultraviolet optoelectronic applications. From the calculated elastic constants, Gd2O3 and Tb2O3 compounds were predicted to be mechanically stable, ductile and soft materials.