First-principles Calculations of TlCdF3 Compound under Pressure
Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, cilt.28, sa.3, ss.558-566, 2024 (TRDizin)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 28 Sayı: 3
- Basım Tarihi: 2024
- Doi Numarası: 10.16984/saufenbilder.1368596
- Dergi Adı: Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi
- Derginin Tarandığı İndeksler: Academic Search Premier, Business Source Elite, Business Source Premier, TR DİZİN (ULAKBİM)
- Sayfa Sayıları: ss.558-566
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Gazi Üniversitesi Adresli: Evet
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 (𝜔), extinction coefficient k (𝜔), absorption coefficient α (𝜔) and reflectivity R (𝜔) 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.