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000863705 1001_ $$0P:(DE-Juel1)169458$$aHerrmann, Markus Guido$$b0
000863705 245__ $$aNew insights on the GeSe x Te 1− x phase diagram from theory and experiment
000863705 260__ $$aOxford [u.a.]$$bWiley-Blackwell$$c2019
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000863705 520__ $$aThe 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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000863705 536__ $$0G:(DE-Juel1)jara0033_20171101$$aQuantum chemistry of functional chalcogenide for phase-change memories and other applications (jara0033_20171101)$$cjara0033_20171101$$fQuantum chemistry of functional chalcogenide for phase-change memories and other applications$$x5
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000863705 7001_ $$0P:(DE-HGF)0$$aStoffel, Ralf Peter$$b1
000863705 7001_ $$0P:(DE-HGF)0$$aKüpers, Michael$$b2
000863705 7001_ $$0P:(DE-Juel1)172834$$aAit Haddouch, Mohammed$$b3
000863705 7001_ $$0P:(DE-Juel1)177699$$aEich, Andreas$$b4
000863705 7001_ $$0P:(DE-HGF)0$$aGlazyrin, Konstantin$$b5
000863705 7001_ $$0P:(DE-HGF)0$$aGrzechnik, Andrzej$$b6
000863705 7001_ $$00000-0002-1925-9624$$aDronskowski, Richard$$b7
000863705 7001_ $$0P:(DE-Juel1)145694$$aFriese, Karen$$b8$$eCorresponding author
000863705 773__ $$0PERI:(DE-600)2020841-8$$a10.1107/S2052520619001847$$gVol. 75, no. 2, p. 246 - 256$$n2$$p246 - 256$$tActa crystallographica / B Structural science, crystal engineering and materials Section B$$v75$$x2052-5206$$y2019
000863705 8564_ $$uhttps://juser.fz-juelich.de/record/863705/files/reprint_GeSeTe_HP.pdf$$yOpenAccess
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