Journal Article

FZJ-2019-03709

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png New insights on the GeSe x Te 1− x phase diagram from theory and experiment

Herrmann, M. G. ; Stoffel, R. P. ; Küpers, M. ; Ait Haddouch, M.FZJ* ; Eich, A.FZJ* ; Glazyrin, K. ; Grzechnik, A. ; Dronskowski, R. ; Friese, K. (Corresponding author)FZJ*

2019
Wiley-Blackwell Oxford [u.a.]

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Please use a persistent id in citations: http://hdl.handle.net/2128/22462  doi:10.1107/S2052520619001847

Abstract: 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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Contributing Institute(s):

1. Streumethoden (JCNS-2)
2. Streumethoden (PGI-4)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 144 - Controlling Collective States (POF3-144) (POF3-144)
2. 524 - Controlling Collective States (POF3-524) (POF3-524)
3. 6212 - Quantum Condensed Matter: Magnetism, Superconductivity (POF3-621) (POF3-621)
4. 6213 - Materials and Processes for Energy and Transport Technologies (POF3-621) (POF3-621)
5. 6G4 - Jülich Centre for Neutron Research (JCNS) (POF3-623) (POF3-623)
6. Quantum chemistry of functional chalcogenide for phase-change memories and other applications (jara0033_20171101) (jara0033_20171101)

Appears in the scientific report 2019

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF >= 5 ; JCR ; NCBI Molecular Biology Database ; Nationallizenz ; PubMed Central ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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