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Dergiler / Gazi University Journal of Science / 2014 / Volume: 27 Issue: 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
—
Yayın Tarihi
2014-06-11
DOI
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For the first time, theoretical study of rhombohedral NaCaF 3 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 NaCaF 3 compound were discussed using generalized gradient approximation under the density functional theory.
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Temel Bulgular & Veri:According to our calculation, NaCaF 3 crystal has a direct band transition.
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Sonuç & Katkı:For the first time, theoretical study of rhombohedral NaCaF 3 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 NaCaF 3 compound were discussed using generalized gradient approximation under the density functional theory. According to our calculation, NaCaF 3 crystal has a direct band transition. Moreover, optical properties of NaCaF 3 were investigated using scissor approximation. For the first time, theoretical study of rhombohedral NaCaF 3 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, Volume: 27 Issue: 4. https://ajindex.com/articles/1269632

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Kaynakça (21)

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