Investigation of structural, electronic and elastic properties of matlockite-type SrFI under high pressure: An Ab-initio study
Yazarlar (3)
Prof. Dr. Hülya ÖZTÜRK Kırşehir Ahi Evran Üniversitesi, Türkiye
Yılaydın Güzel
Kırşehir Ahi Evran Üniversitesi, Türkiye
Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Cihan KÜRKÇÜ Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Solid State Communications (Q3) | ||
| Dergi ISSN | 0038-1098 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 10-2021 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 336 / 1 / 114399–0 | DOI | 10.1016/j.ssc.2021.114399 |
| Makale Linki | http://dx.doi.org/10.1016/j.ssc.2021.114399 | ||
| Özet |
| In this study, Matlockite (PbFCl) type SrFI compound with a two-dimensional layered structure has been studied using density functional theory (DFT) and generalized gradient approximation (GGA) under high hydrostatic pressure. Calculations were made using the Siesta Method. In ambient conditions, matlockite type structures crystallize in tetragonal structure with space group P4/nmm. In nature, these structures are known as alkaline earth fluoro-halides. When gradually increasing pressures were applied to this structure, the phase transition was observed to the orthorhombic structure with space group Pmmn. In addition to these studies, some physical properties of SrFI, such as lattice parameters, bulk modulus, the derivative of the bulk modulus, and volume values were also calculated. On the other hand, total energy and enthalpy calculations were made to obtain the phase transition pressure values that are in … |
| Anahtar Kelimeler |
| Elastic constants | Electronic properties | High pressure | Phase transformation |
Science Direct
Investigation of structural, electronic and elastic properties of matlockite-type SrFI under high pressure: An Ab-initio study
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 9 |
| Scopus | 4 |