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Journals / International Journal of Advances in Engineering and Pure Sciences / 2021 / Cilt: 33 - Sayı: 1

INVESTIGATION OF ELECTRONIC PROPERTIES OF SbSeI UNDER HIGH PRESSURE BY FIRST PRINCIPLES CALCULATIONS

Yüksek Basınç Altında SbSeI'nin Elektronik Özelliklerin İlk İlk Hesaplamalar İle İncelenmesi

Tahsin ÖZER
Pages
64–72
Publication Date
2021-01-30
DOI
—
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AI Summary & Key Takeaways

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

The SbSeI compound is thought to undergo a possible structural phase transition at a pressure in the range of 40-80 kBar.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:The structural parameters, electronic structure, and charge density distribution of SbSeI compound under hydrostatic pressure of 0-200 kBar were investigated for the first time.
📊
Key Findings & Data:The electronic band structure calculations show that the forbidden band gap of the SbSeI compound has an indirect band in the 0-40 kBar pressure range and a direct band in the 80-200 kBar pressure range.
💡
Conclusion & Impact:The SbSeI compound is thought to undergo a possible structural phase transition at a pressure in the range of 40-80 kBar.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:SbSeI · Basınç · Elektronik özellikler

Abstract

The structural parameters, electronic structure, and charge density distribution of SbSeI compound under hydrostatic pressure of 0-200 kBar were investigated for the first time. Quantum Espresso software (QE) was used for all calculations. The electronic band structure calculations show that the forbidden band gap of the SbSeI compound has an indirect band in the 0-40 kBar pressure range and a direct band in the 80-200 kBar pressure range. The SbSeI compound is thought to undergo a possible structural phase transition at a pressure in the range of 40-80 kBar.

Özet

SbSeI bileşiğinin 0-200 kBar'lık hidrostatik basınç altında yapısal parametreleri, elektronik yapısı ve yük yoğunluğu dağılımı ilk kez araştırıldı. Tüm hesaplamalar için Quantum Espresso yazılımı (QE) kullanıldı. Elektronik bant hesaplamaları, SbSeI bileşiğinin 0-40 kBar basınç aralığında dolaylı ve 80-200 kBar basınç aralığında direkt yasak enerji bant aralığına sahip olduğunu göstermektedir. SbSeI bileşiğinin 40-80 kBar aralığındaki bir basınçta yapısal faz geçişine maruz kaldığı düşünülmektedir.

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Cite This Article

ÖZER, T. (2021). INVESTIGATION OF ELECTRONIC PROPERTIES OF SbSeI UNDER HIGH PRESSURE BY FIRST PRINCIPLES CALCULATIONS. International Journal of Advances in Engineering and Pure Sciences, Cilt: 33 - Sayı: 1, 64–72. https://ajindex.com/articles/257731

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References (1)

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