Structural and electronic properties of BiOF with two-dimensional layered structure under high pressure: Ab initio study
Yazarlar (4)
Gazi Üniversitesi, Türkiye
Prof. Dr. Cihan KÜRKÇÜ
Kırşehir Ahi Evran Üniversitesi, Türkiye
Gazi Üniversitesi, Türkiye
Gazi 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 | 02-2019 |
| Cilt / Sayı / Sayfa | 288 / 1 / 33–37 | DOI | 10.1016/j.ssc.2018.11.010 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S0038109818306264 | ||
| Özet |
| In this work, the crystal structure of the BiOF is studied under high hydrostatic pressure using ab initio calculations. Pressure-volume relationships and structural transitions are investigated using Siesta method. A first-order phase transition from the tetragonal matlockite PbFCl-type structure with space group P4/nmm to the orthorhombic structure with space group Cmcm is successfully observed for BiOF. This phase transition which occur around 19.6 GPa is also analyzed from the total energy and enthalpy calculations. In addition, electronic properties of BiOF are researched during the pressure. By analyzing the energy band structures, it is found that the band gaps P4/nmm and Cmcm phases for the BiOF are 2.74 and 2.47 eV, respectively. |
| Anahtar Kelimeler |
| Electronic structure | Enthalpy | Intermediate phase | Phase transition |
Science Direct
Structural and electronic properties of BiOF with two-dimensional layered structure under high pressure: Ab initio study
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 16 |
| SCOPUS | 15 |
| Google Scholar | 18 |