%0 Journal Article
%A Herrmann, Markus Guido
%A Stoffel, Ralf Peter
%A Küpers, Michael
%A Ait Haddouch, Mohammed
%A Eich, Andreas
%A Glazyrin, Konstantin
%A Grzechnik, Andrzej
%A Dronskowski, Richard
%A Friese, Karen
%T New insights on the GeSe x Te 1− x phase diagram from theory and experiment
%J Acta crystallographica / B Structural science, crystal engineering and materials Section B
%V 75
%N 2
%@ 2052-5206
%C Oxford [u.a.]
%I Wiley-Blackwell
%M FZJ-2019-03709
%P 246 - 256
%D 2019
%X 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.
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000463912400017
%R 10.1107/S2052520619001847
%U https://juser.fz-juelich.de/record/863705