Spin Polarized First Principles Study of Rhombohedral R3c AlFeO3 under GGA and GGA+U Framework.

Published: 12 May 2025| Version 1 | DOI: 10.17632/dz598928gg.1
Contributor:
ABHAY SINGH

Description

Data contains Spin polarized DFT calculation results for rhombohedral R3c phase of AlFeO3 perovskite under both GGA as well as GGA+U framework. Fundamental ground state properties are evaluated, which highlights the multifunctional character of this phase, demonstrating its application potential in various domains such as UV detection/ shielding, limited reflection coatings, multi-stimuli sensors. etc.

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Steps to reproduce

One can begin with initial crystal structure and follow the computational methodology of standard solid state DFT employing suitable ab-initio code. Specific computational details for replication can be obtained from associated Literature Reference.

Institutions

  • Aligarh Muslim University Interdisciplinary Nanotechnology Centre

Categories

Density Functional Theory, Perovskite, Optical Absorption, Electronic Band Structure

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