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TiPbO₃ Kristalinin Yapısı ve Özellikleri Hakkında Ab Initio Öngörüleri

Ab Initio Insights Into The Structure and Properties of TiPbO₃ Crystal

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
Sayfa
1041–1056
Yayın Tarihi
2026-09-01
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AI Insight
⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

Son olarak optik özellikleri incelenerek TiPbO3 kristalinin kompleks dielektrik fonksiyonu, kırılma indisi, soğurma katsayısı, sönüm katsayısı ve yansıtıcılığı hesaplanmıştır.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:Perovskit malzemeler pek çok uygulama için potansiyeli olan kristal malzemelerdir.
📊
Temel Bulgular & Veri:Bu nedenle bu çalışmada temel prensip hesaplamalarına dayalı olarak TiPbO3 kübik perovskit kristalinin yapısal, elastik, elektronik ve optik özellikleri araştırılmıştır.
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Sonuç & Katkı:Son olarak optik özellikleri incelenerek TiPbO3 kristalinin kompleks dielektrik fonksiyonu, kırılma indisi, soğurma katsayısı, sönüm katsayısı ve yansıtıcılığı hesaplanmıştır.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Elastik özellikler · Optik özellikler · TiPbO3

Özet

Perovskit malzemeler pek çok uygulama için potansiyeli olan kristal malzemelerdir. Bu nedenle bu çalışmada temel prensip hesaplamalarına dayalı olarak TiPbO3 kübik perovskit kristalinin yapısal, elastik, elektronik ve optik özellikleri araştırılmıştır. Bu özellikleri belirlerken ABINIT programı kullanılmıştır. Hesaplamalar sonucunda TiPbO3 kristalinin örgü parametresi 7.6344 Bohr olarak belirlenmiştir. Ayrıca, TiPbO3 kübik perovskit kristalinin yarıiletken olduğu ve band aralığının 2.39 eV olduğu sonucuna ulaşılmıştır. TiPbO3 kristali için elastik özellikler araştırıldığında elastik sertlik sabitlerinden yola çıkarak elde edilen Poisson oranına bakarak kristalin esnek davranış sergilediği tahmin edilmektedir. Son olarak optik özellikleri incelenerek TiPbO3 kristalinin kompleks dielektrik fonksiyonu, kırılma indisi, soğurma katsayısı, sönüm katsayısı ve yansıtıcılığı hesaplanmıştır.

Abstract

Perovskite materials are crystalline materials with potential for many applications. Therefore, in this study, the structural, elastic, electronic and optical properties of TiPbO3 cubic perovskite crystal have been investigated based on calculations from first principles. ABINIT programme was used to determine these properties. As a result of the calculations, the lattice parameter of TiPbO3 crystal was determined as 7.6344 Bohr. It was also concluded that TiPbO3 cubic perovskite crystal is a semiconductor and its band gap is 2.39 eV. When the elastic properties are investigated for TiPbO3 crystal, it is estimated that the crystal exhibits flexible behaviour based on the Poisson ratio obtained from the elastic stiffness constants. Finally, the complex dielectric function, refractive index, absorption coefficient, extinction coefficient and reflectivity of TiPbO3 crystal were calculated by examining its optical properties.

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Bu Makaleye Atıf Yap

Aydın, E. K., Doğan, E. K., Gülebağlan, S. E. (2026). TiPbO₃ Kristalinin Yapısı ve Özellikleri Hakkında Ab Initio Öngörüleri. Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 16 Sayı: 3, 1041–1056. https://doi.org/10.21597/jist.1814508

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