First-principles Calculations of TlCdF3 Compound under Pressure

Belgin Koçak; Yasemin Çiftci

Makale detayları

First-principles Calculations of TlCdF3 Compound under Pressure

Yazarlar:

Belgin Koçak | Yasemin Çiftci

Yayıncı:

Sakarya University

Ana Başlıklar:

Structural Properties of Condensed Matter

Dergi:

Sakarya University Journal of Science Vol.28 Issue 3, pp.558-566

Belge Tipi:

Makale

Yayın Tarihi:

6/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001318008

pISSN:

2147-835X

Anahtar kelimeler:

Özet:

 The present study focused on investigating various properties including structural, elastic, electronic, and optical of TlCdF3 compound under hydrostatic pressure using Density Functional Theory DFT. The estimated results were consistent with previous investigations. The analysis of the electronic band structures between 0 and 50 GPa revealed that this compound possesses an indirect band gap. The stress-strain method was used to explain elastic properties, and the findings revealed that this compound is ductile, anisotropic and mechanically stable between 0 and 50 GPa. Investigations were done on significant optical features such as refractive index n , extinction coefficient k , absorption coefficient α  and reflectivity R  at various pressures between 0 and 50 eV. Our results imply that TlCdF3 compound has the potential for a broad range of technological applications under hydrostatic pressure.

 The present study focused on investigating various properties including structural, elastic, electronic, and optical of TlCdF3 compound under hydrostatic pressure using Density Functional Theory DFT. The estimated results were consistent with previous investigations. The analysis of the electronic band structures between 0 and 50 GPa revealed that this compound possesses an indirect band gap. The stress-strain method was used to explain elastic properties, and the findings revealed that this compound is ductile, anisotropic and mechanically stable between 0 and 50 GPa. Investigations were done on significant optical features such as refractive index n , extinction coefficient k , absorption coefficient α  and reflectivity R  at various pressures between 0 and 50 eV. Our results imply that TlCdF3 compound has the potential for a broad range of technological applications under hydrostatic pressure.

 The present study focused on investigating various properties including structural, elastic, electronic, and optical of TlCdF3 compound under hydrostatic pressure using Density Functional Theory DFT. The estimated results were consistent with previous investigations. The analysis of the electronic band structures between 0 and 50 GPa revealed that this compound possesses an indirect band gap. The stress-strain method was used to explain elastic properties, and the findings revealed that this compound is ductile, anisotropic and mechanically stable between 0 and 50 GPa. Investigations were done on significant optical features such as refractive index n , extinction coefficient k , absorption coefficient α  and reflectivity R  at various pressures between 0 and 50 eV. Our results imply that TlCdF3 compound has the potential for a broad range of technological applications under hydrostatic pressure.

 The present study focused on investigating various properties including structural, elastic, electronic, and optical of TlCdF3 compound under hydrostatic pressure using Density Functional Theory DFT. The estimated results were consistent with previous investigations. The analysis of the electronic band structures between 0 and 50 GPa revealed that this compound possesses an indirect band gap. The stress-strain method was used to explain elastic properties, and the findings revealed that this compound is ductile, anisotropic and mechanically stable between 0 and 50 GPa. Investigations were done on significant optical features such as refractive index n , extinction coefficient k , absorption coefficient α  and reflectivity R  at various pressures between 0 and 50 eV. Our results imply that TlCdF3 compound has the potential for a broad range of technological applications under hydrostatic pressure.

Makale detayları

First-principles Calculations of TlCdF3 Compound under Pressure

Yazarlar:

Belgin Koçak | Yasemin Çiftci

Yayıncı:

Sakarya University

Ana Başlıklar:

Structural Properties of Condensed Matter

Dergi:

Sakarya University Journal of Science Vol.28 Issue 3, pp.558-566

Belge Tipi:

Makale

Yayın Tarihi:

6/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001318008

pISSN:

2147-835X

DFT

Fluoro-perovskite

Elastic properties

Electronic properties

Sayı

Makale detayları

First-principles Calculations of TlCdF3 Compound under Pressure

Yazarlar: Belgin Koçak | Yasemin Çiftci

Yayıncı: Sakarya University

Ana Başlıklar: Structural Properties of Condensed Matter

Dergi: Sakarya University Journal of Science Vol.28 Issue 3, pp.558-566

Belge Tipi: Makale

Yayın Tarihi: 6/2024

Belge Dili: İngilizce

Document ID (Org No.): 2001318008

pISSN: 2147-835X

DFT

Fluoro-perovskite

Elastic properties

Electronic properties

Sayı

Yazarlar:

Belgin Koçak | Yasemin Çiftci

Yayıncı:

Sakarya University

Ana Başlıklar:

Structural Properties of Condensed Matter

Dergi:

Sakarya University Journal of Science Vol.28 Issue 3, pp.558-566

Belge Tipi:

Makale

Yayın Tarihi:

6/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001318008

pISSN:

2147-835X