A study of structural phase transitions and optoelectronic properties of perovskite-type hydride MgFeH3:ab initio calculations
Yazarlar (4)
Mustafa Kurban Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Cihan KÜRKÇÜ Kırşehir Ahi Evran Üniversitesi, Türkiye
Çağatay Yamçıçıer Gazi Üniversitesi, Türkiye
Fahrettin Göktaş Ankara Yıldırım Beyazıt Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Physics Condensed Matter (Q3) | ||
| Dergi ISSN | 0953-8984 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 07-2019 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 14-05-2019 |
| Cilt / Sayı / Sayfa | 31 / 30 / 305401–0 | DOI | 10.1088/1361-648X/ab1c9e |
| Makale Linki | http://stacks.iop.org/0953-8984/31/i=30/a=305401?key=crossref.ad93739404fc244da6e174edbcf90a42 | ||
| Özet |
| In this study, the structural phase transition and optoelectronic properties of perovskite-hydride MgFeH3 under high pressure have been performed by ab initio calculations based on GGA-PBE functional. The phase transitions were observed from the cubic structure () to the orthorhombic and structure. During the phase transition, the and intermediate phases were predicted. The energy-volume (E–V) relationships show that the most stable phase is. The lattice parameters and volume increased as based on the phase transforms. From the electronic band analysis, the MgFeH3 shows a metallic character from the cubic to orthorhombic structure. The MgFeH3 indicates the peaks at 2.67 eV (464 nm) for phase, 5.21 eV (238 nm) for phase and 2.63 eV (471 nm) for phase. and phases correspond to the visible region. The absorption peaks are getting wider and have higher magnitude from to phase. The optical … |
| Anahtar Kelimeler |
| ab initio | conductivity | electronic structure | perovskite hydride | phase transitions |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 33 |
| Scopus | 31 |
| Web of Science | 29 |