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dc.contributor.authorDurandurdu, Murat
dc.date.accessioned2024-09-02T07:43:14Z
dc.date.available2024-09-02T07:43:14Z
dc.date.issued2024en_US
dc.identifier.issn09270256
dc.identifier.urihttps://doi.org/10.1016/j.commatsci.2024.113062
dc.identifier.urihttps://hdl.handle.net/20.500.12573/2367
dc.description.abstractEmploying constant pressure ab initio simulations, we have shed light on the previously unknown high-pressure behavior of amorphous gallium nitride. Our findings reveal a two-step transformation sequence under pressure. The initial transition involves a polyamorphic transformation from a low-density amorphous (LDA) phase to a high-density amorphous (HDA) phase with an average coordination number of 5.4. Upon pressure release, the HDA state partially reverts to a denser amorphous network with a higher coordination number (4.34) compared to the original LDA phase. Further pressurization triggers the crystallization of the HDA state into a rocksalt structure. Remarkably, the electronic structure of the amorphous forms of GaN exhibits insignificant sensitivity to changes in coordination number, maintaining a band gap of approximately 1.7–2.0 eV across all phases.en_US
dc.description.sponsorshipThe author expresses gratitude for the support provided by the Abdullah Gül University Support Foundation. Additionally, the author acknowledges the computing resources and time generously provided by TÜBITAK ULAKBIM High Performance and Grid Computing Center (TRUBA resources).en_US
dc.language.isoengen_US
dc.publisherELSEVIERen_US
dc.relation.isversionof10.1016/j.commatsci.2024.113062en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectGallium nitrideen_US
dc.subjectAmorphousen_US
dc.subjectPolyamorphismen_US
dc.titleAmorphous GaN: Polyamorphism and crystallization at high pressureen_US
dc.typearticleen_US
dc.contributor.departmentAGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümüen_US
dc.contributor.authorID0000-0001-5636-3183en_US
dc.contributor.institutionauthorDurandurdu, Murat
dc.identifier.volume241en_US
dc.identifier.startpage1en_US
dc.identifier.endpage8en_US
dc.relation.journalComputational Materials Scienceen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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