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001     863705
005     20250129094244.0
024 7 _ |a 10.1107/S2052520619001847
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100 1 _ |a Herrmann, Markus Guido
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245 _ _ |a New insights on the GeSe x Te 1− x phase diagram from theory and experiment
260 _ _ |a Oxford [u.a.]
|c 2019
|b Wiley-Blackwell
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520 _ _ |a 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.
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700 1 _ |a Stoffel, Ralf Peter
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700 1 _ |a Küpers, Michael
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700 1 _ |a Ait Haddouch, Mohammed
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700 1 _ |a Eich, Andreas
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700 1 _ |a Grzechnik, Andrzej
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700 1 _ |a Dronskowski, Richard
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700 1 _ |a Friese, Karen
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773 _ _ |a 10.1107/S2052520619001847
|g Vol. 75, no. 2, p. 246 - 256
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|t Acta crystallographica / B Structural science, crystal engineering and materials Section B
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|y 2019
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856 4 _ |u https://juser.fz-juelich.de/record/863705/files/reprint_GeSeTe_HP.pdf
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