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) identifier

  • Publication Type: Article / Article
  • Volume: 51 Issue: 1-3
  • Publication Date: 2024
  • Doi Number: 10.1080/07315171.2023.2300594
  • Journal Name: Ferroelectrics, Letters Section
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.9-13
  • Keywords: band gap, density of state, exchange correlation functional, First principle calculation
  • Open Archive Collection: Article
  • Azerbaijan State University of Economics (UNEC) Affiliated: No

Abstract

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.