This title appears in the Scientific Report :
2019
Please use the identifier:
http://hdl.handle.net/2128/22462 in citations.
Please use the identifier: http://dx.doi.org/10.1107/S2052520619001847 in citations.
New insights on the GeSe x Te 1− x phase diagram from theory and experiment
New insights on the GeSe x Te 1− x phase diagram from theory and experiment
The high-pressure and low-temperature behaviour of the GeSexTe1−x system (x = 0, 0.2, 0.5, 0.75, 1) was studied using a combination of powder diffraction measurements and first-principles calculations. Compounds in the stability field of the GeTe structure type (x = 0, 0.2, 0.5) follow the high-pres...
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Personal Name(s): | Herrmann, Markus Guido |
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Stoffel, Ralf Peter / Küpers, Michael / Ait Haddouch, Mohammed / Eich, Andreas / Glazyrin, Konstantin / Grzechnik, Andrzej / Dronskowski, Richard / Friese, Karen (Corresponding author) | |
Contributing Institute: |
Streumethoden; JCNS-2 JARA - HPC; JARA-HPC JARA-FIT; JARA-FIT Streumethoden; PGI-4 |
Published in: | Acta crystallographica / B Structural science, crystal engineering and materials Section B, 75 (2019) 2, S. 246 - 256 |
Imprint: |
Oxford [u.a.]
Wiley-Blackwell
2019
|
DOI: |
10.1107/S2052520619001847 |
Document Type: |
Journal Article |
Research Program: |
Jülich Centre for Neutron Research (JCNS) Materials and Processes for Energy and Transport Technologies Quantum Condensed Matter: Magnetism, Superconductivity Controlling Collective States Controlling Collective States Quantum chemistry of functional chalcogenide for phase-change memories and other applications |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1107/S2052520619001847 in citations.
The high-pressure and low-temperature behaviour of the GeSexTe1−x system (x = 0, 0.2, 0.5, 0.75, 1) was studied using a combination of powder diffraction measurements and first-principles calculations. Compounds in the stability field of the GeTe structure type (x = 0, 0.2, 0.5) follow the high-pressure transition pathway: GeTe-I (R3m) → GeTe-II (f.c.c.) → GeTe-III (Pnma). The newly determined GeTe-III structure is isostructural to β-GeSe, a high-pressure and high-temperature polymorph of GeSe. Pressure-dependent formation enthalpies and stability regimes of the GeSexTe1−x polymorphs were studied by DFT calculations. Hexagonal Ge4Se3Te is stable up to at least 25 GPa. Significant differences in the high-pressure and low-temperature behaviour of the GeTe-type structures and the hexagonal phase are highlighted. The role of Ge...Ge interactions is elucidated using the crystal orbital Hamilton population method. Finally, a sketch of the high-pressure phase diagram of the system is provided. |