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Journals / Gazi University Journal of Science / 2014 / Cilt: 27 - Sayı: 4

Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase

Bahattin Erdinc
M. Aycibin
M. Secuk
S. Gülebağlan
E. Doğan
H. Akkuş
Pages
1093–1097
Publication Date
2014-06-11
DOI
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AI Summary & Key Takeaways

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

For the first time, theoretical study of rhombohedral NaCaF3 crystal has been investigated.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:The calculated results for the structural optimization, electronic band structure, total density of states and optical properties of rhombohedral NaCaF3 compound were discussed using generalized gradient approximation under the density functional theory.
📊
Key Findings & Data:According to our calculation, NaCaF3 crystal has a direct band transition.
💡
Conclusion & Impact:For the first time, theoretical study of rhombohedral NaCaF3 crystal has been investigated.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:Density functional theory · Electronic band structur · Optical properties.

Abstract

The calculated results for the structural optimization, electronic band structure, total density of states and optical properties of rhombohedral NaCaF3 compound were discussed using generalized gradient approximation under the density functional theory. According to our calculation, NaCaF3 crystal has a direct band transition. Moreover, optical properties of NaCaF3 were investigated using scissor approximation. For the first time, theoretical study of rhombohedral NaCaF3 crystal has been investigated.

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Cite This Article

Erdinc, B., Aycibin, M., Secuk, M., Gülebağlan, S., Doğan, E., Akkuş, H. (2014). Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase. Gazi University Journal of Science, Cilt: 27 - Sayı: 4, 1093–1097. https://ajindex.com/articles/255169

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