New insights on the GeSe x Te 1− x phase diagram from theory and experiment
The high-pressure and low-temperature behaviour of the GeSe x Te 1− 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 hi...
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| Veröffentlicht in: | Acta crystallographica Section B, Structural science, crystal engineering and materials Structural science, crystal engineering and materials, 2019-04, Vol.75 (2), p.246-256 |
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| container_title | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| container_volume | 75 |
| creator | Herrmann, Markus Guido Stoffel, Ralf Peter Küpers, Michael Ait Haddouch, Mohammed Eich, Andreas Glazyrin, Konstantin Grzechnik, Andrzej Dronskowski, Richard Friese, Karen |
| description | The high-pressure and low-temperature behaviour of the GeSe
x
Te
1−
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 (
R
3
m
) → 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 GeSe
x
Te
1−
x
polymorphs were studied by DFT calculations. Hexagonal Ge
4
Se
3
Te 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. |
| doi_str_mv | 10.1107/S2052520619001847 |
| format | Article |
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x
Te
1−
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 (
R
3
m
) → 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 GeSe
x
Te
1−
x
polymorphs were studied by DFT calculations. Hexagonal Ge
4
Se
3
Te 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.</description><identifier>ISSN: 2052-5206</identifier><identifier>EISSN: 2052-5206</identifier><identifier>DOI: 10.1107/S2052520619001847</identifier><language>eng</language><ispartof>Acta crystallographica Section B, Structural science, crystal engineering and materials, 2019-04, Vol.75 (2), p.246-256</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c907-2e7006d5db1530e4864eb7a421ad17939906ae7704e984a5450f308653a17f903</citedby><cites>FETCH-LOGICAL-c907-2e7006d5db1530e4864eb7a421ad17939906ae7704e984a5450f308653a17f903</cites><orcidid>0000-0002-1091-491X ; 0000-0002-0582-5437 ; 0000-0002-7262-9217 ; 0000-0002-1925-9624</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Herrmann, Markus Guido</creatorcontrib><creatorcontrib>Stoffel, Ralf Peter</creatorcontrib><creatorcontrib>Küpers, Michael</creatorcontrib><creatorcontrib>Ait Haddouch, Mohammed</creatorcontrib><creatorcontrib>Eich, Andreas</creatorcontrib><creatorcontrib>Glazyrin, Konstantin</creatorcontrib><creatorcontrib>Grzechnik, Andrzej</creatorcontrib><creatorcontrib>Dronskowski, Richard</creatorcontrib><creatorcontrib>Friese, Karen</creatorcontrib><title>New insights on the GeSe x Te 1− x phase diagram from theory and experiment</title><title>Acta crystallographica Section B, Structural science, crystal engineering and materials</title><description>The high-pressure and low-temperature behaviour of the GeSe
x
Te
1−
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 (
R
3
m
) → 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 GeSe
x
Te
1−
x
polymorphs were studied by DFT calculations. Hexagonal Ge
4
Se
3
Te 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.</description><issn>2052-5206</issn><issn>2052-5206</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNplkM1Kw0AUhQdRsNQ-gLt5gei985tZStEqVF00-zBtbpqI-WEmYPsGrn1En8QEuxBcncPH4Rw4jF0j3CCCvd0I0EILMOgAMFX2jM0mlEzs_I-_ZIsY32AM4YgMztjzC33wuo31vhoi71o-VMRXtCF-4Blx_P78Gl1f-Ui8qP0--IaXoWumXBeO3LcFp0NPoW6oHa7YRenfIy1OOmfZw322fEzWr6un5d062TmwiSALYApdbFFLIJUaRVvrlUBfoHXSOTCerAVFLlVeKw2lhNRo6dGWDuSc4W_tLnQxBirzftz34Zgj5NMj-b9H5A-K_FFT</recordid><startdate>20190401</startdate><enddate>20190401</enddate><creator>Herrmann, Markus Guido</creator><creator>Stoffel, Ralf Peter</creator><creator>Küpers, Michael</creator><creator>Ait Haddouch, Mohammed</creator><creator>Eich, Andreas</creator><creator>Glazyrin, Konstantin</creator><creator>Grzechnik, Andrzej</creator><creator>Dronskowski, Richard</creator><creator>Friese, Karen</creator><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0002-1091-491X</orcidid><orcidid>https://orcid.org/0000-0002-0582-5437</orcidid><orcidid>https://orcid.org/0000-0002-7262-9217</orcidid><orcidid>https://orcid.org/0000-0002-1925-9624</orcidid></search><sort><creationdate>20190401</creationdate><title>New insights on the GeSe x Te 1− x phase diagram from theory and experiment</title><author>Herrmann, Markus Guido ; Stoffel, Ralf Peter ; Küpers, Michael ; Ait Haddouch, Mohammed ; Eich, Andreas ; Glazyrin, Konstantin ; Grzechnik, Andrzej ; Dronskowski, Richard ; Friese, Karen</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c907-2e7006d5db1530e4864eb7a421ad17939906ae7704e984a5450f308653a17f903</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Herrmann, Markus Guido</creatorcontrib><creatorcontrib>Stoffel, Ralf Peter</creatorcontrib><creatorcontrib>Küpers, Michael</creatorcontrib><creatorcontrib>Ait Haddouch, Mohammed</creatorcontrib><creatorcontrib>Eich, Andreas</creatorcontrib><creatorcontrib>Glazyrin, Konstantin</creatorcontrib><creatorcontrib>Grzechnik, Andrzej</creatorcontrib><creatorcontrib>Dronskowski, Richard</creatorcontrib><creatorcontrib>Friese, Karen</creatorcontrib><collection>CrossRef</collection><jtitle>Acta crystallographica Section B, Structural science, crystal engineering and materials</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Herrmann, Markus Guido</au><au>Stoffel, Ralf Peter</au><au>Küpers, Michael</au><au>Ait Haddouch, Mohammed</au><au>Eich, Andreas</au><au>Glazyrin, Konstantin</au><au>Grzechnik, Andrzej</au><au>Dronskowski, Richard</au><au>Friese, Karen</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>New insights on the GeSe x Te 1− x phase diagram from theory and experiment</atitle><jtitle>Acta crystallographica Section B, Structural science, crystal engineering and materials</jtitle><date>2019-04-01</date><risdate>2019</risdate><volume>75</volume><issue>2</issue><spage>246</spage><epage>256</epage><pages>246-256</pages><issn>2052-5206</issn><eissn>2052-5206</eissn><abstract>The high-pressure and low-temperature behaviour of the GeSe
x
Te
1−
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 (
R
3
m
) → 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 GeSe
x
Te
1−
x
polymorphs were studied by DFT calculations. Hexagonal Ge
4
Se
3
Te 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.</abstract><doi>10.1107/S2052520619001847</doi><tpages>11</tpages><orcidid>https://orcid.org/0000-0002-1091-491X</orcidid><orcidid>https://orcid.org/0000-0002-0582-5437</orcidid><orcidid>https://orcid.org/0000-0002-7262-9217</orcidid><orcidid>https://orcid.org/0000-0002-1925-9624</orcidid></addata></record> |
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| title | New insights on the GeSe x Te 1− x phase diagram from theory and experiment |
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