The nature of the intermediate phase in K3Na(SeO4)2 crystals: three possible transition paths of the trigonal-monoclinic phase transition
| Autor: | Evgenii M. Roginskii, Yu. E. Kitaev, V. S. Zhandun |
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| Rok vydání: | 2018 |
| Předmět: |
Phase transition
Materials science Ab initio Primitive cell 02 engineering and technology Soft modes 021001 nanoscience & nanotechnology 010403 inorganic & nuclear chemistry 01 natural sciences 0104 chemical sciences Condensed Matter::Materials Science Crystallography Ab initio quantum chemistry methods Phase (matter) Condensed Matter::Strongly Correlated Electrons General Materials Science Density functional theory 0210 nano-technology Instrumentation Monoclinic crystal system |
| Zdroj: | Phase Transitions. 91:1135-1146 |
| ISSN: | 1029-0338 0141-1594 |
| DOI: | 10.1080/01411594.2018.1498497 |
| Popis: | Three different transition paths of the phase transition from the high-symmetry trigonal P3¯ m1 to the low-symmetry monoclinic phase C2/c in K3Na(SeO4)2 crystals have been analyzed using ab initio calculations based on the density functional theory (DFT) as well as programs and retrieval tools of the Bilbao Crystallographic server (BCS). We conclude that the intermediate state observed in experiments within 346–329 K temperature range consists of a mixture of two monoclinic phases C2/m and C2/c, both with the primitive cell doubled along the z-axis. Both monoclinic phases result from the softening of the double-degenerated zone-edge soft phonon A2+. |
| Databáze: | OpenAIRE |
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