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February 21, 2026Materials Today SustainabilityOpen Access

First-principles insights into the electronic and optical behavior of ANiO3 perovskites with alkali and alkaline earth metal substitution

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Authors

PSPardis Hosseini Nejad SabetSTSaeedeh Sarabadani TafreshiMTMostafa Torkashvand

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Overview

First-principles analysis reveals A-site substitution effects on electronic and optical properties, suggesting tailored applications.

Key Points

  • The aim is to understand how A-site substitution influences the structural, electronic, and optical properties of ANiO3 perovskites.
  • Conducted a first-principles study using hybrid density functional theory (PBE0 and HSE06)
  • Evaluated lattice stability, band structures, and density of states
  • Analyzed frequency-dependent optical functions, including absorption and reflectivity
  • Observed a transition from metallic or semimetallic behavior in certain compounds to insulating states in others
  • PBE0 predicts larger bandgaps than HSE06, aligning better with experimental data
  • Alkali compounds exhibit low-energy absorption, while alkaline earth members show enhanced UV absorption

Cite This Study

Sabet et al. (2026) studied this question.

synapsesocial.com/papers/69994aab873532290d01f0c2https://doi.org/10.1016/j.mtsust.2026.101334
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