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Updated: Sep 25, 2025
Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
Published on: May 10, 2021
Analysing cation-modified magnetic perovskites A2SnFeO6 (A = Ca, Ba): a DFT study
Saveer Ahmad Khandy1, Dinesh C Gupta1
1Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University Gwalior 474011 India saveerkhanday777@gmail.com sosfizix@gmail.com.
Abstract:
Self-consistent DFT-based structural optimizations for understanding the cation effect on various properties of A2SnFeO6 (A = Ca, Ba) perovskites have been figured out in this study. The two-dimensional spin-polarized band structures, along with their corresponding density of states within the mix of two calculation schemes Perdew-Burke-Ernzerhof Generalized Gradient Approximation (PBE-GGA) and Hubbard correlation correction (PBE + U), strongly appeals its half-metallic nature, which has been discussed in detail. The perfect occurrence of the half-metallic nature with high-spin subsystem corresponds to a metal-type spectrum and in contrast to the opposite-spin claims semiconducting behaviour. The effect of significant spin-polarisation creates a ferromagnetism of total 4 (μ B) mostly arising at (Fe). The induced magnetism of oxygen atoms is due to the overlapping between Fe-3d-O-2p orbitals. The mechanical strength is characterized from cubic elastic parameters that decide the capability of these materials against various external distortion forces displaying brittle nature. Apart from this, the semi-classical Boltzmann transport theory embedded in BoltzTraP package has been keenly addressed to turn out Seebeck coefficients, electrical and lattice thermal conductivities. The overall study creates a significant momentum in connection with the development of unlocking spintronics, spin dynamics and energy harvesting applications.
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