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Journals / Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi / 2026 / Cilt: 42 Sayı: 2

Analysis of Electronic, Dynamic and Elastic Properties of The Half-Heusler MgScB Crystal Using Density Functional Theory

Yoğunluk Fonksiyonel Teorisi Kullanılarak Yarı Heusler MgScB Kristalinin Elektronik, Dinamik ve Elastik Özelliklerinin Analizi

Emine Kale Aydın(Van Yüzüncü Yıl Üniversitesi Muradiye Meslek Yüksekokulu)0000-0002-0710-0173
Emel Kilit Doğan(VAN YÜZÜNCÜ YIL ÜNİVERSİTESİ)0000-0001-7609-7206
Sinem Erden Gülebağlan(VAN YÜZÜNCÜ YIL ÜNİVERSİTESİ, VAN MESLEK YÜKSEKOKULU)0000-0001-9446-2211
Pages
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Publication Date
2026-06-15
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AI Summary & Key Takeaways

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

According to the results obtained, the band gap of 0.16 eV was found for the half-Heusler MgScB crystal, and based on this finding, it was concluded that the MgScB crystal exhibited semiconductor properties.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:The electronic, dynamic, and elastic properties of the MgScB half-Heusler crystal are investigated using density functional theory (DFT) calculations as executed in the Quantum Espresso computational suite.
📊
Key Findings & Data:According to the results obtained, the band gap of 0.16 eV was found for the half-Heusler MgScB crystal, and based on this finding, it was concluded that the MgScB crystal exhibited semiconductor properties.
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Conclusion & Impact:It was concluded that the crystal showed brittle properties
🔬Design:Araştırma Makalesi
📍Scope:Comprehensive Sample
⚙️Variables:DFT · Half-Heusler · MgScB

Abstract

The electronic, dynamic, and elastic properties of the MgScB half-Heusler crystal are investigated using density functional theory (DFT) calculations as executed in the Quantum Espresso computational suite. An analysis was performed on a cubic MgScB half-Heusler crystal using the generalized gradient approach (GGA). According to the results obtained, the band gap of 0.16 eV was found for the half-Heusler MgScB crystal, and based on this finding, it was concluded that the MgScB crystal exhibited semiconductor properties. The dynamic properties were also predicted using linear response density functional perturbation theory. The half-Heusler MgScB crystal exhibits dynamically stable behavior. To determine the elastic properties of the half-Heusler MgScB crystal, the elastic stiffness constants and some important elastic constants were calculated. It was concluded that the crystal showed brittle properties

Özet

MgScB yarı-Heusler kristalinin elektronik, dinamik ve elastik özellikleri, Quantum Espresso hesaplama paketinde gerçekleştirilen yoğunluk fonksiyonel teorisi (DFT) hesaplamaları kullanılarak incelenmiştir. Genelleştirilmiş gradyan yaklaşımı (GGA) kullanılarak kübik MgScB yarı-Heusler kristali üzerinde bir analiz gerçekleştirilmiştir. Elde edilen sonuçlara göre, yarı-Heusler MgScB kristali için 0,16 eV'lik bir enerji bandı farkı bulunmuştur; bu sonuca göre, MgScB kristalinin yarı iletken özellikler sergilediği sonucuna varılmıştır. Dinamik özellikler de doğrusal tepki yoğunluk fonksiyonel pertürbasyon teorisi kullanılarak öngörülmüştür. Yarı-Heusler MgScB kristali dinamik olarak kararlı bir davranış sergilemektedir. Yarı-Heusler MgScB kristalinin elastik özelliklerini belirlemek için elastik sertlik sabitleri ve bazı önemli elastik sabitler hesaplanmıştır. Kristalin kırılgan özellikler sergilediği sonucuna varılmıştır.

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Cite This Article

Aydın, E. K., Doğan, E. K., Gülebağlan, S. E. (2026). Analysis of Electronic, Dynamic and Elastic Properties of The Half-Heusler MgScB Crystal Using Density Functional Theory. Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi, Cilt: 42 Sayı: 2. https://doi.org/10.65520/erciyesfen.1780840

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