First Principles Study of Electron Structure of La_xBa_1-xMnO₃ Crystals

Abstract

In the framework of the density functional theory electronic band structure and density of states of La_xBa_1-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.

Keywords:

• First principle calculation
• density of state
• exchange correlation functional
• band gap

Disclosure Statement

No potential conflict of interest was reported by the author(s).