| Autor: |
Robin Turnbull, Javier González-Platas, Akun Liang, Dequan Jiang, Yonggang Wang, Catalin Popescu, Plácida Rodríguez-Hernández, Alfonso Muñoz, Jordi Ibáñez, Daniel Errandonea |
| Jazyk: |
angličtina |
| Rok vydání: |
2023 |
| Předmět: |
|
| Zdroj: |
Results in Physics, Vol 44, Iss , Pp 106156- (2023) |
| Druh dokumentu: |
article |
| ISSN: |
2211-3797 |
| DOI: |
10.1016/j.rinp.2022.106156 |
| Popis: |
We report a combined experimental/theoretical high-pressure study of Na3Bi(IO3)6 under compression to 11.2 GPa at ambient temperature. Through a combination of single-crystal and powder synchrotron X-ray diffraction, optical absorption measurements and ab initio density functional theory calculations we unambiguously show a first-order pressure-induced phase transition at around 9.5 GPa from the ambient pressure phase, referred to here as α-Na3Bi(IO3)6, to a new crystalline structure referred to here as β-Na3Bi(IO3)6. The triclinic (P-1) to triclinic (P1) phase transition is characterised by a doubling of the primitive cell volume, whereby the crystallographic b-axis doubles in length, and by a decrease in the volume per formula unit of approximately 3 %. The phase transition is also characterised by an indirect → indirect electronic bandgap decrease of approximately 0.1 eV as measured by absorption spectroscopy (3.44(1) → 3.32(1) eV) and calculated via density functional calculations (2.48 → 2.33 eV). We also report the pressure evolution of the crystal lattice parameters and isothermal compressibility tensor of the ambient pressure phase α-Na3Bi(IO3)6, which reveals highly anisotropic compressibility and a bulk modulus of 30.4(7) GPa. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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