Structural, Electronic, and Mechanical Properties of A₃Mn₂O₇ (A = Sr, Ca): Ab Initio Calculation

Abstract

In the present study, the structural, electronic, optical, and mechanical properties of the Ruddlesden-Popper type oxide compounds are investigated by means of density functional theory. In our calculation, spin polarized electron band structures and density of the state were identified by adding to the spin contribution of the Mn-atom. For A₃Mn₂O₇ compounds, the real and imaginary parts of the dielectric function and other optical properties, such as energy loss function, effective number of valence electrons, and effective optical dielectric constant, were calculated accordingly. In addition, the bulk modules, shear modules, Young's modulus and Poisson ratios, anisotropy factors, sound velocities, and Debye temperatures for these compounds were calculated too.

Keywords:

• Ruddlesden-popper
• electronic structure
• elastic constants
• first principles calculation

Acknowledgements

This work is supported by the projects DPT-HAMIT and NATO-SET-193 as well as by the Hakkari University Scientific Research Projects Coordination Unit (Project Number: MF18BAP7). One of the authors (Ekmel Ozbay) acknowledges partial support from the Turkish Academy of Sciences.