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Dergiler / 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
Sayfa
1093–1097
Yayın Tarihi
2014-06-11
DOI
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

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

📌 3 Maddede Bu Makale

🎯
Amaç & Hipotez: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.
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Temel Bulgular & Veri:According to our calculation, NaCaF3 crystal has a direct band transition.
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Sonuç & Katkı:For the first time, theoretical study of rhombohedral NaCaF3 crystal has been investigated.
🔬Tür:Modelleme & Sayısal Simülasyon
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler: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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Bu Makaleye Atıf Yap

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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