DFT aspects of the elastic, mechanical, magnetic, thermodynamic and optical properties of Ce3XY perovskites
Abstract
We report some unclarified physical properties of Ce3XY (X = Al, In and Y = C, N) inverse cubic perovskites by conducting a density functional theory (DFT) study. The elastic, mechanical, magnetic, thermodynamic and optical properties of these compounds were addressed. Obtained elastic data prove the mechanical stability, elastic anisotropy and brittle mechanical character for all investigated compounds. Vickers hardness values follow the Ce3InC...
Paper Details
Title
DFT aspects of the elastic, mechanical, magnetic, thermodynamic and optical properties of Ce3XY perovskites
Published Date
Oct 19, 2021
Journal
Volume
102
Issue
3
Pages
244 - 263
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