Electronic, Optical and Mechanical Properties of Ta Doped LiNbO3: Ab Initio Calculation

Furkahan Acar; Şevket Şimşek

doi:10.17776/csj.1589607

EN TR

Electronic, Optical and Mechanical Properties of Ta Doped LiNbO3: Ab Initio Calculation

Abstract

In this study, the electronic, optical and mechanical properties of LiNb1-xTaxO3 were investigated by ab initio method by adding tantalum (Ta) instead of niobium (Nb) with 0.1 doping step from x=0 to x=1 at different concentrations. The effects of Ta addition on the electronic structure of LiNbO3 were investigated. The results indicate that Ta doping results in an increase in the forbidden band gap of LiNbO3. The real and imaginary parts of the dielectric function of LiNb1-xTaxO3 were calculated and the optical transitions between the bands were determined. The second-order elastic constants of Ta doped LiNbO3 were calculated and the mechanical stability of the material was determined. In addition, the calculated elastic constants were used to determine the bulk modulus (B), shear modulus (G), Young's modulus (E), H_macro and H_micro hardness values. It was determined that the LiNb1-xTaxO3 material exhibited a transition from a ductile to a more brittle state with the addition of Ta.

Keywords

Ta Katkılı LiNbO3' ün Elektronik, Optik ve Mekanik Özellikleri: Ab İnitio Hesabı

Öz

Bu çalışmada, LiNb1-xTaxO3 'ün elektronik, optik ve mekanik özellikleri, niyobyum (Nb) yerine tantal (Ta) eklenerek x=0'dan x=1'e kadar 0.1 katkılama adımı ile farklı konsantrasyonlarda ab initio yöntemi ile incelenmiştir. Ta katkısının LiNbO3 'ün elektronik yapısı üzerindeki etkileri incelenmiştir. Sonuçlar, Ta katkısının LiNbO3 'ün yasak bant aralığında bir artışa neden olduğunu göstermektedir. LiNb1-xTaxO3 'ün dielektrik fonksiyonunun reel ve sanal kısımları hesaplanmış ve bantlar arasındaki optik geçişler belirlenmiştir. Ta katkılı LiNbO3 'ün ikinci dereceden elastik sabitleri hesaplandı ve malzemenin mekanik kararlılığı belirlendi. Ayrıca hesaplanan elastik sabitler bulk modülü (B), kayma modülü (G), Young modülü (E) ve sertlik değerlerinin belirlenmesinde kullanıldı. LiNb1-xTaxO3 malzemesinin Ta ilavesiyle sünek durumdan daha kırılgan bir duruma geçiş sergilediği belirlenmiştir.

Anahtar Kelimeler

Project Number

FM21LTP1

References

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Details

Primary Language

English

Subjects

Material Physics

Journal Section

Research Article

Authors

Furkahan Acar
0000-0002-4750-5036
Türkiye

Şevket Şimşek ^*
0000-0002-7260-6437
Türkiye

Publication Date

March 25, 2025

Submission Date

November 22, 2024

Acceptance Date

January 31, 2025

Published in Issue

Year 2025 Volume: 46 Number: 1

DOI

https://doi.org/10.17776/csj.1589607

IZ

https://izlik.org/JA83YM52UX

Cite

RIS / Bibtex

APA

Acar, F., & Şimşek, Ş. (2025). Electronic, Optical and Mechanical Properties of Ta Doped LiNbO3: Ab Initio Calculation. Cumhuriyet Science Journal, 46(1), 152-161. https://doi.org/10.17776/csj.1589607