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Journals / Afyon Kocatepe Üniversitesi Fen ve Mühendislik Bilimleri Dergisi / 2026 / Cilt: 26 Sayı: 3

Investigation of the Electronic, Mechanical, and Optical Properties of PbTiO₃ Crystal in Cubic Perovskite Structure Using DFT

Kübik Perovskit Yapıdaki PbTiO₃ Kristalin DFT ile Elektronik, Mekanik ve Optik Özelliklerinin İncelenmesi

Emrullah Taşar(ADIYAMAN ÜNİVERSİTESİ)0009-0003-5311-3535
Serkan Güldal(ADIYAMAN ÜNİVERSİTESİ)0000-0002-4247-0786
Pages
558–570
Publication Date
2026-06-03
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AI Summary & Key Takeaways

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

Despite the presence of low-amplitude negative frequencies in the phonon spectrum, the overall positive frequency distribution supports the dynamic stability of the structure.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:The structural, mechanical, electronic, phonon, and optical properties of the cubic Pm-3m phase of PbTiO₃ are investigated within the framework of density functional theory (DFT) using various exchange–correlation functionals.
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Key Findings & Data:The optimized lattice parameter of 3.98 Å indicates that the crystal exhibits a stable equilibrium structure.
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Conclusion & Impact:Despite the presence of low-amplitude negative frequencies in the phonon spectrum, the overall positive frequency distribution supports the dynamic stability of the structure.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:PbTiO₃ · Yoğunluk Fonksiyonel Teorisi · Mekanik Özellikler

Abstract

The structural, mechanical, electronic, phonon, and optical properties of the cubic Pm-3m phase of PbTiO₃ are investigated within the framework of density functional theory (DFT) using various exchange–correlation functionals. The optimized lattice parameter of 3.98 Å indicates that the crystal exhibits a stable equilibrium structure. A plane-wave cutoff energy of 520 eV and a 6×6×6 Monkhorst–Pack k-point mesh are employed to ensure the reliability of the calculations. From the modeling of the elastic structure, the Young’s modulus, bulk modulus, and shear modulus are calculated to be 237.59 GPa, 177.1 GPa, and 93.07 GPa, respectively. These high elastic parameters demonstrate the strong structural rigidity and mechanical stability of the PbTiO₃ crystal. The Poisson’s ratio indicates that the material exhibits an anisotropic elastic response depending on orientation. Electronic structure analyses reveal a semiconducting character with a band gap of 0.5 eV, highlighting its potential for spintronic and electronic applications. Despite the presence of low-amplitude negative frequencies in the phonon spectrum, the overall positive frequency distribution supports the dynamic stability of the structure. These results indicate that PbTiO₃ is suitable for advanced electronic and optoelectronic applications. Within the scope of optical analyses, parameters such as reflectivity, absorption, energy loss function, conductivity, dielectric function, and refractive index are discussed in detail. In addition, the LDA-CA-PZ and various GGA functionals (PBE, PBE-Sol, PW91, RPBE, WC, and BLYP) are comparatively evaluated, providing both computational consistency and a comprehensive view of the fundamental physical properties of the phase. The obtained results demonstrate that PbTiO₃ possesses high potential for electronic and optoelectronic applications.

Özet

PbTiO₃ bileşiğinin kübik Pm-3m fazındaki yapısal, mekanik, elektronik, fonon ve optik özelliklerini yoğunluk fonksiyonel teorisi (DFT) çerçevesinde çeşitli değiş tokuş fonksiyonelleri ile incelenmektedir. Geometrik optimizasyon sonucunda elde edilen 3,98 Å’luk örgü parametresi, kristalin dengeli bir yapı sergilediğini göstermektedir. Hesaplamalarda kullanılan 520 eV düzeyindeki düzlem dalga kesim enerjisi ve 6×6×6 Monkhorst-Pack k-noktası ağı, hesaplamaların güvenilirliğini sağlamaktadır. Elastik yapının modellenmesi ile, Young Modülü 237,59 GPa, Bulk Modülü 177,1 GPa ve Kayma Modülü 93,07 GPa olarak hesaplanmıştır. Bu yüksek elastik parametreler, PbTiO₃ kristalinin yapısal dayanımının ve mekanik kararlılığının göstergesidir. Poisson oranı, malzemenin yönelime bağlı anizotropik elastik yanıt verdiğini göstermektedir. Elektronik yapı analizleri, 0,5 eV’lik bant aralığı ile yarı iletken karakteri spintronik ve elektronik uygulamalarda potansiyelini göstermektedir. Fonon spektrumundaki düşük genlikli negatif frekanslara rağmen genel pozitif frekans dağılımı, yapının dinamik kararlılığını desteklemektedir. Bu sonuçlar, PbTiO₃’ün ileri teknoloji elektronik ve optoelektronik uygulamalarda kullanılabilirliğini göstermektedir. Optik analizler kapsamında yansıma, absorpsiyon, kayıp fonksiyonu, iletkenlik, dielektrik fonksiyonu ve kırılma indisi gibi parametreler detaylandırılmıştır. Ayrıca LDA-CA-PZ ve çeşitli GGA fonksiyonelleri (PBE, PBE-Sol, PW91, RPBE, WC, BLYP) karşılaştırmalı olarak değerlendirilmiş; bu sayede hem hesaplamaların tutarlılığı hem de fazın temel fiziksel özelliklerinin çok yönlü görünümünü sağlanmıştır. Elde edilen sonuçlar, PbTiO₃’ün elektronik ve optoelektronik uygulamalarda yüksek potansiyele sahip olduğunu göstermektedir.

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Cite This Article

Taşar, E., Güldal, S. (2026). Investigation of the Electronic, Mechanical, and Optical Properties of PbTiO₃ Crystal in Cubic Perovskite Structure Using DFT. Afyon Kocatepe Üniversitesi Fen ve Mühendislik Bilimleri Dergisi, Cilt: 26 Sayı: 3, 558–570. https://doi.org/10.35414/akufemubid.1769138

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