First Principles Study of Electron Structure of LaxBa1-xMnO3 Crystals

Nabiyeva A. K., Jabarov S., Ismayilova N., Huseynov H.

Ferroelectrics, Letters Section, vol.51, no.1-3, pp.9-13, 2024 (SCI-Expanded, Scopus) identifier

  • Nəşrin Növü: Article / Article
  • Cild: 51 Say: 1-3
  • Nəşr tarixi: 2024
  • Doi nömrəsi: 10.1080/07315171.2023.2300594
  • jurnalın adı: Ferroelectrics, Letters Section
  • Jurnalın baxıldığı indekslər: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Səhifə sayı: pp.9-13
  • Açar sözlər: band gap, density of state, exchange correlation functional, First principle calculation
  • Açıq Arxiv Kolleksiyası: Məqalə
  • Adres: Yox

Qısa məlumat

In the framework of the density functional theory electronic band structure and density of states of LaxBa1-xMnO3 solid solutions containing different concentrations of La and Ba atoms, were studied using different exchange correlation functionals. Our calculation show that the band gap, which characterizes the properties of semiconductors, varies depending on the concentration of La and Ba atoms in the compounds. Using such a dependence, it is possible to make changes in physical properties depending on the concentration of cations.