DFT plus U and QTAIM insights into magnetic and optoelectronic properties, and bonding analyses of Europium-Hexafluorozirconate (EuZrF6)

Bouafia H., Sahli B., UĞUR G., UĞUR Ş.

MATERIALS CHEMISTRY AND PHYSICS, cilt.332, 2025 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 332
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1016/j.matchemphys.2024.130295
  • Dergi Adı: MATERIALS CHEMISTRY AND PHYSICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Anahtar Kelimeler: EuZrF6, Magnetic and optoelectronic properties, Neel temperature, QTAIM
  • Gazi Üniversitesi Adresli: Evet

Özet

The present work has shown, for the first time, that EuZrF6 is an antiferromagnetic semiconductor, which underlines its optoelectronic and magnetic importance. According to the experimental and theoretical available works, EuZrF6 has two probable structures; one is cubic and the other, according to the experimental works, is orthorhombic. The use of several functionals, including r2SCAN, has confirmed the experimental results that this compound has an orthorhombic structure. Since this compound is magnetic, it is necessary to consider several aspects in this work, such as Hubbard's correction and spin-orbit coupling effect (SOC). The optoelectronic results using TB-mBJ+U+SOC have shown that EuZrF6 has a direct band-gap. The static refractive indices according to the different directions are almost similar. The magnetic moment values showed that the magnetism is mainly due to Eu-4f localized electrons. Using MFA and SPR-KKR method, Neel temperature TN has been estimated, a value of TN = 9.13 K was found. The elastic stability under slight stress has been confirmed and the elastic anisotropy of several mechanical properties has been also highlighted. The detailed analysis of bonding has shown the existence of three types of bonds (Eu-F, Zr-F and F-F). It was found that Eu-F and F-F are of polar nature with a predominance of ionic character, while Zr-F is dative. The obtained results show that EuZrF6 can be used in optoelectronic and magnetic applications, even under the effect of slight mechanical stresses.