Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory

Year 2022, , 50 - 63, 25.04.2022

Sinem Erden Gülebağlan

https://doi.org/10.53433/yyufbed.1056381

Abstract

The structural, electronic, optic, elastic and dynamic features of LiAgSe half-Heusler structure are studied by using first principle calculations. LiAgSe half-Heusler compound is examined with the Generalized Gradient Approximation using the Density Functional Theory. The Quantum Espresso simulation program is preferred to investigate its structural, electronic and dynamic features. The ABINIT simulation program is preferred to investigate its elastic and optic properties. The electronic band structure graph of the LiAgSe crystal formed as a result of the calculation shows that this crystal has a semi-metallic structure. Optic properties such as, complex dielectric constant, extinction coefficient, reflectivity, for the volume of LiAgSe are calculated and plotted. In this study, elastic constants, Poisson's ratio and Debye Temperature values of LiAgSe half-Heusler crystal are determined. Apart from these, phonon dispersion curve graph is obtained. It has been calculated that the LiAgSe half-Heusler crystal is not dynamically stable in the ground state. However, when applied a pressure under nearly 16.396 GPa the crystal becomes stable.

Keywords

Dynamic properties, Elastic properties, Heusler crystal

Yoğunluk Fonksiyonel Teorisi Aracılığıyla Yarı-Heusler Bileşiği LiAgSe'nin Yapısal Elektronik Optik Elastik ve Fonon Özelliklerinin Tahmin Edilmesine İlişkin Öngörüler

Abstract

LiAgSe yarı-Heusler yapısının yapısal, elektronik, optik, elastik ve dinamik özellikleri ilk prensip hesaplamaları ile incelenmiştir. LiAgSe yarı-Heusler bileşiği, Yoğunluk Fonksiyonel Teorisi kullanılarak Genelleştirilmiş Gradient Yaklaşımı ile incelendi. Yapısal, elektronik ve dinamik özelliklerini araştırmak için Quantum Espresso simülasyon programı, elastik ve optik özelliklerini araştırmak için ise ABINIT simülasyon programı tercih edilmiştir. Hesaplama sonucunda oluşan LiAgSe kristalinin elektronik bant yapısı grafiği, bu kristalin yarı metalik bir yapıya sahip olduğunu göstermektedir. LiAgSe hacmi için kompleks dielektrik sabiti, extinction katsayısı, reflectivity, gibi optik özellikler hesaplandı ve çizildi. Bu çalışmada, yoğunluk fonksiyonel teorisi kullanılarak, LiAgSe yarı-Heusler kristalinin elastik sabitleri bulk, Poisson oranı ve Debye Sıcaklık değerleri belirlendi. Bu özelliklerin dışında fonon dağılım eğrisi LiAgSe yarı-Heusler kristalinin temel durumda dinamik olarak kararlı olmadığı, yaklaşık 16.396 GPa basınç altında kararlı bir şekilde dönüştüğü hesaplanmıştır.

Keywords

Dinamik özellikler, Elastik özellikler, Heusler kristal

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