First-principles study on structural, electronic, and elastic properties of SrFCl
Yazarlar (4)
Yılaydın Güzel Kırşehir Ahi Evran Üniversitesi
Prof. Dr. Hülya ÖZTÜRK Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Cihan KÜRKÇÜ Kırşehir Ahi Evran Üniversitesi, Türkiye
Çağatay Yamçıçıer Osmaniye Korkut Ata Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Indian Journal of Physics (Q3) | ||
| Dergi ISSN | 0973-1458 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 02-2023 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 97 / 9 / 2685–2692 | DOI | 10.1007/s12648-023-02614-1 |
| Makale Linki | https://doi.org/10.1007/s12648-023-02614-1 | ||
| Özet |
| Structural, electronic, and elastic properties of SrFCl, one of the alkaline-earth fluorohalides, under high pressure were investigated using the Siesta Package Program within the framework of density functional theory. SrFCl crystallizes in a tetragonal matlockite type structure belonging to the space group P4/nmm at ambient conditions. The phase transformation from a tetragonal matlockite type structure to an orthorhombic type structure belonging to the space group Pmmn occurred in the presence of gradually increasing simulation pressure. The values of lattice parameters, shear modulus, Young’s modulus, and bulk modulus, for the obtained structures of SrFCl were investigated. The transition pressure value was calculated by total energy and enthalpy calculations. The electronic properties of SrFCl were also calculated. Band gaps of 6.52 eV for the P4/nmm phase and 3.55 eV for the Pmmn phase were obtained … |
| Anahtar Kelimeler |
| Ab-initio calculation | Electronic and elastic properties | Enthalpy | Phase transition |
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| Atıf Sayıları | |
| Google Scholar | 4 |
| Scopus | 3 |
| Web of Science | 2 |