First principles calculations of the magnetic properties of PbTi1-x Mn x O3

Ismayilova N., Jabarov S. H.

CANADIAN JOURNAL OF PHYSICS, vol.100, no.9, pp.398-404, 2022 (SCI-Expanded, Scopus) identifier identifier

  • Nəşrin Növü: Article / Article
  • Cild: 100 Say: 9
  • Nəşr tarixi: 2022
  • Doi nömrəsi: 10.1139/cjp-2022-0008
  • jurnalın adı: CANADIAN JOURNAL OF PHYSICS
  • Jurnalın baxıldığı indekslər: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Applied Science & Technology Source, Chemical Abstracts Core, Communication Abstracts, Computer & Applied Sciences, Environment Index, Metadex, zbMATH, Civil Engineering Abstracts
  • Səhifə sayı: pp.398-404
  • Açıq Arxiv Kolleksiyası: Məqalə
  • Adres: Yox

Qısa məlumat

Electronic, optical, and magnetic properties of the Mn-doped PbTiO3 compound were investigated by using density functional theory (DFT). We revealed that this compound has an indirect band gap of 3.01 eV. The calculated complex dielectric functions were in good agreement with the available experimental results. Our calculation demonstrated that Mn substitution changes the nonspin-polarized state of pure PbTiO3 to the spin-polarized state. O and Pb vacancies do not exhibit magnetism. However, Ti vacancies cause magnetism in the crystal, and the calculated magnetic moment was 1.68 mu B. Key words: DOS, electronic structure, antiferromagnet, PbTi1-xMnxO3, density functional theory