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Journals / Adıyaman Üniversitesi Fen Bilimleri Dergisi / 2026 / Cilt: 16 Sayı: 1

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

SrThO3 yarıiletken davranışının incelenmesi: yoğunluk fonksiyonel teorisi ile modelleme ve elektronik bant aralığı hesabı

Merve Özcan(TOROS ÜNİVERSİTESİ)0000-0003-3772-2229
Pages
183–192
Publication Date
2026-07-01
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

This paper focused on the investigation of the structural model and electronic behavior of pristine SrThO3 for understanding potential use in optoelectronics devices.

📌 3 Key Takeaways

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Objective & Hypothesis:In this study, the ground-state structural and electronic band structure of cubic SrThO3 (space group Pm3̅m, No. 221) were comprehensively investigated through first-principles calculations within the framework of density functional theory (DFT) at ambient conditions, as implemented in the Quantum Espresso software and code.
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Key Findings & Data:The structural and electronic characteristics of pristine SrThO3 were calculated using the Generalized Gradient Approximation (GGA) within the Perdew Burke Ernzerhof (PBE) exchange–correlation functional.
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Conclusion & Impact:This paper focused on the investigation of the structural model and electronic behavior of pristine SrThO3 for understanding potential use in optoelectronics devices.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:SrThO3 · modelleme · yapısal

Abstract

In this study, the ground-state structural and electronic band structure of cubic SrThO3 (space group Pm3̅m, No. 221) were comprehensively investigated through first-principles calculations within the framework of density functional theory (DFT) at ambient conditions, as implemented in the Quantum Espresso software and code. The structural and electronic characteristics of pristine SrThO3 were calculated using the Generalized Gradient Approximation (GGA) within the Perdew Burke Ernzerhof (PBE) exchange–correlation functional. The structural parameters show good agreement with previously reported theoretical data, validating the reliability of the adopted methodology. The electronic band gap was calculated as 1.986 eV with direct band characterization. This paper focused on the investigation of the structural model and electronic behavior of pristine SrThO3 for understanding potential use in optoelectronics devices.

Özet

Bu çalışmada, kübik SrThO3'ün (uzay grubu Pm3̅m, No. 221) temel durum yapısal ve elektronik bant yapısı, yoğunluk fonksiyonel teorisi (DFT) çerçevesinde ilk prensip hesaplamaları yoluyla kapsamlı bir şekilde Quantum Espresso yazılımı ve kodu kullanılarak ortam koşullarında incelenmiştir. SrThO3'ün yapısal ve elektronik özellikleri, Perdew Burke Ernzerhof (PBE) değişim-korelasyon fonksiyoneli içinde Genelleştirilmiş Gradyan Yaklaşımı (GGA) kullanılarak hesaplanmıştır. Yapısal parametreler, daha önce bildirilen teorik verilerle iyi bir uyum göstermektedir ve benimsenen metodolojinin güvenilirliğini doğrulamaktadır. Elektronik bant aralığı, doğrudan bant karakteristiği ile 1.986 eV olarak hesaplanmıştır. Bu makale, optoelektronik cihazlarda potansiyel kullanımını anlamak için SrThO3'ün yapısal modelinin ve elektronik davranışının araştırılmasına odaklanmıştır.

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Cite This Article

Özcan, M. (2026). Elucidating The Semiconducting Nature of SrThO3 for Electronic Structure Engineering Using Density Functional Theory Method. Adıyaman Üniversitesi Fen Bilimleri Dergisi, Cilt: 16 Sayı: 1, 183–192. https://doi.org/10.37094/adyujsci.1767897

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