First Principles Study of Electron Structure of LaxBa1-xMnO3 Crystals

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First Principles Study of Electron Structure of LaxBa1-xMnO3 Crystals

A Kh Nabiyeva; Jabarov, S H; Ismayilova, N A; Huseynov, H J

Ferroelectrics. Letters section, 2024, Volume: 51, Issue: 1-3

Journal Article

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.

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A Kh Nabiyeva | Jabarov, S H | Ismayilova, N A | Huseynov, H J

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