TY  - JOUR
AU  - Herrmann, Markus Guido
AU  - Stoffel, Ralf Peter
AU  - Küpers, Michael
AU  - Ait Haddouch, Mohammed
AU  - Eich, Andreas
AU  - Glazyrin, Konstantin
AU  - Grzechnik, Andrzej
AU  - Dronskowski, Richard
AU  - Friese, Karen
TI  - New insights on the GeSe x Te 1− x phase diagram from theory and experiment
JO  - Acta crystallographica / B Structural science, crystal engineering and materials Section B
VL  - 75
IS  - 2
SN  - 2052-5206
CY  - Oxford [u.a.]
PB  - Wiley-Blackwell
M1  - FZJ-2019-03709
SP  - 246 - 256
PY  - 2019
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000463912400017
DO  - DOI:10.1107/S2052520619001847
UR  - https://juser.fz-juelich.de/record/863705
ER  -