| Yazarlar |
Prof. Dr. Hülya ÖZTÜRK
Kırşehir Ahi Evran Üniversitesi, Türkiye |
Doç. Dr. Cihan KÜRKÇÜ
Kırşehir Ahi Evran Üniversitesi, Türkiye |
| Özet |
| We study pressure-induced phase transformations of chromium dioxide (CrO2) using constant pressure ab initio simulations. A first-order phase transformation from the rutile-type structure to the CaCl2-type structure is successfully observed at 220 GPa. Simulations reveal that this transformation proceeds via two intermediate phases within P (4) over bar2(1)m and P2(1)2(1)2 symmetries. Another phase transformation from this structure to the orthorhombic structure with space group Cmc2(1) occurs at 440 GPa. This phase transformation also proceeds via two intermediate phases within P2(1)/c and P2(1) symmetries. We also study these phase transformations of CrO2 by undertaking the enthalpy calculations. We find that the phase transformation from the rutile-type structure to the CaCl2-type structure occurs around 15 GPa which is in good agreement with the experiments. Also, the phase transformation from CaCl2-type to the orthorhombic structure with space group Cmc2(1) is found at 105 GPa. Additionally, we predict band gaps from electronic structure calculations for obtained phases of CrO2 |
| Anahtar Kelimeler |
| Chromium dioxide | High pressure | Intermediate phase | Phase transformation |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | ACTA PHYSICA POLONICA A |
| Dergi ISSN | 0587-4246 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 07-2019 |
| Cilt No | 136 |
| Sayı | 1 |
| Sayfalar | 26 / 32 |
| Doi Numarası | 10.12693/APhysPolA.136.26 |
| Makale Linki | http://przyrbwn.icm.edu.pl/APP/PDF/136/app136z1p04.pdf |
| Atıf Sayıları | |
| WoS | 3 |
| SCOPUS | 4 |
| Google Scholar | 3 |
