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July 2, 2026Adıyaman üniversitesi fen bilimleri dergisiOpen Access

Elucidating The Semiconducting Nature of SrThO3 for Electronic Structure Engineering Using Density Functional Theory Method

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Authors

MÖMerve Özcan

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Overview

First-principles calculations reveal the electronic behavior of SrThO3, suggesting its potential use in optoelectronic devices.

Key Points

  • The aim is to investigate the structural and electronic properties of SrThO3 using density functional theory.
  • Performed first-principles calculations using density functional theory in Quantum Espresso software.
  • Calculated structural parameters and electronic band gap using Generalized Gradient Approximation (GGA) with PBE functional.
  • Validated results against previously reported theoretical data.
  • The electronic band gap of SrThO3 was calculated to be 1.986 eV with direct band characterization.
  • Structural parameters were in good agreement with previously reported data, confirming the reliability of the methodology.

Cite This Study

Merve Özcan (2026) studied this question.

synapsesocial.com/papers/6a4601a99ed13430313116echttps://doi.org/10.37094/adyujsci.1767897
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