Ab initio study of fundamental properties of XInO3 (X = K, Rb, Cs) perovskites

The structural, elastic, anisotropic, and lattice dynamical properties of cubic perovskite compounds XInO (X = K, Rb, and Cs) are investigated using first-principles calculations. Electronic band structures and state densities revealed that the electronic nature of the studied materials exhibited ha...

Full description

Saved in:
Bibliographic Details
Published in:Open Chemistry 2023-01, Vol.21 (1), p.22-33
Main Author: Bayhan, Ülkü
Format: Article
Language:English
Subjects:
and Cs) perovskite compounds
DFT
half-metallicity
X = K
XInO
xino3 (x = k
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The structural, elastic, anisotropic, and lattice dynamical properties of cubic perovskite compounds XInO (X = K, Rb, and Cs) are investigated using first-principles calculations. Electronic band structures and state densities revealed that the electronic nature of the studied materials exhibited half-metallicity properties. The existence of O p–d states close to the Fermi level contributes to the half-metallic properties. Moreover, polycrystalline properties, such as bulk, Young, and shear moduli and Pugh and Poisson ratios, have been determined. As a result of these characteristics, the compounds under consideration exhibited ductility behavior. As far as is known, since this is the first study of XInO (X = K, Rb, and Cs) compounds, this work sheds light on future works.
ISSN:2391-5420
DOI:10.1515/chem-2022-0268