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

Sinem Erden Gülebağlan

doi:10.53433/yyufbed.1056381

EN TR

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

Öz

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.

Anahtar Kelimeler

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

Öz

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.

Anahtar Kelimeler

Dinamik özellikler, Elastik özellikler, Heusler kristal

Kaynakça

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Ayrıntılar

Birincil Dil

İngilizce

Konular

-

Bölüm

Araştırma Makalesi

Yazarlar

Sinem Erden Gülebağlan ^*
0000-0001-9446-2211
Türkiye

Yayımlanma Tarihi

25 Nisan 2022

Gönderilme Tarihi

11 Ocak 2022

Kabul Tarihi

10 Mart 2022

Yayımlandığı Sayı

Yıl 2022 Cilt: 27 Sayı: 1

DOI

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

IZ

https://izlik.org/JA38CW99DC

APA

Erden Gülebağlan, S. (2022). Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 27(1), 50-63. https://doi.org/10.53433/yyufbed.1056381

AMA

1.Erden Gülebağlan S. Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory. YYUFBED. 2022;27(1):50-63. doi:10.53433/yyufbed.1056381

Chicago

Erden Gülebağlan, Sinem. 2022. “Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory”. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi 27 (1): 50-63. https://doi.org/10.53433/yyufbed.1056381.

EndNote

Erden Gülebağlan S (01 Nisan 2022) Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi 27 1 50–63.

IEEE

[1]S. Erden Gülebağlan, “Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory”, YYUFBED, c. 27, sy 1, ss. 50–63, Nis. 2022, doi: 10.53433/yyufbed.1056381.

ISNAD

Erden Gülebağlan, Sinem. “Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory”. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi 27/1 (01 Nisan 2022): 50-63. https://doi.org/10.53433/yyufbed.1056381.

JAMA

1.Erden Gülebağlan S. Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory. YYUFBED. 2022;27:50–63.

MLA

Erden Gülebağlan, Sinem. “Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory”. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi, c. 27, sy 1, Nisan 2022, ss. 50-63, doi:10.53433/yyufbed.1056381.

Vancouver

1.Sinem Erden Gülebağlan. Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory. YYUFBED. 01 Nisan 2022;27(1):50-63. doi:10.53433/yyufbed.1056381

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

Öz

Anahtar Kelimeler

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

Öz

Anahtar Kelimeler

Kaynakça

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Birincil Dil

Konular

Bölüm

Yazarlar

Yayımlanma Tarihi

Gönderilme Tarihi

Kabul Tarihi

Yayımlandığı Sayı

DOI

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