Dft Insights Into Noble Gold-Based Compound Li5aup2: Effect of Pressure on Physical Properties

dc.authorid SURUCU, Özge/0000-0002-8478-1267
dc.authorid Gencer, Aysenur/0000-0003-2574-3516
dc.authorid SURUCU, Gokhan/0000-0002-3910-8575
dc.authorid Ali, Md. Ashraf/0000-0003-4957-2192
dc.authorid SURUCU, Gokhan/0000-0002-3910-8575
dc.authorscopusid 35957498000
dc.authorscopusid 55780532700
dc.authorscopusid 57222350312
dc.authorscopusid 57188628267
dc.authorwosid SURUCU, Özge/ABA-4839-2020
dc.authorwosid Gencer, Aysenur/A-3727-2016
dc.authorwosid SURUCU, Gokhan/JJE-3168-2023
dc.authorwosid SURUCU, Gokhan/JJD-3288-2023
dc.authorwosid Ali, Md. Ashraf/J-9782-2015
dc.authorwosid SURUCU, Gokhan/JJD-7550-2023
dc.contributor.author Surucu, Gokhan
dc.contributor.author Gencer, Aysenur
dc.contributor.author Surucu, Ozge
dc.contributor.author Ali, Md. Ashraf
dc.contributor.other Electrical-Electronics Engineering
dc.date.accessioned 2024-07-05T15:25:19Z
dc.date.available 2024-07-05T15:25:19Z
dc.date.issued 2023
dc.department Atılım University en_US
dc.department-temp [Surucu, Gokhan] Gazi Univ, Dept Energy Syst Engn, TR-06500 Ankara, Turkiye; [Gencer, Aysenur] Karamanoglu Mehmetbey Univ, Dept Phys, TR-70100 Karaman, Turkiye; [Surucu, Ozge] Atilim Univ, Dept Elect & Elect Engn, TR-06836 Ankara, Turkiye; [Ali, Md. Ashraf] Chittagong Univ Engn & Technol CUET, Dept Phys, Chattogram 4349, Bangladesh en_US
dc.description SURUCU, Özge/0000-0002-8478-1267; Gencer, Aysenur/0000-0003-2574-3516; SURUCU, Gokhan/0000-0002-3910-8575; Ali, Md. Ashraf/0000-0003-4957-2192; SURUCU, Gokhan/0000-0002-3910-8575 en_US
dc.description.abstract In this study, the Li5AuP2 compound is investigated in detail due to the unique chemical properties of gold that are different from other metals. Pressure is applied to the compound from 0 to 25 GPa to reveal its structural, mechanical, electronic, and dynamical properties using density functional theory (DFT). Within this pressure range, the compound is optimized with a tetragonal crystal structure, making it mechanically and dynam-ically stable above 18 GPa and resulting in an increment of bulk, shear, and Young's moduli of Li5AuP2. Pressure application, furthermore, changes the brittle or ductile nature of the compound. The anisotropic elastic and sound wave velocities are visualized in three dimensions. The thermal properties of the Li5AuP2 compound are obtained, including enthalpy, free energy, entropy x T, heat capacity, and Debye temperature. The electronic properties of the Li5AuP2 compound are studied using the Perdew-Burke-Ernzerhof (PBE) and Heyd-Scuseria-Ernzerhof (HSE) functionals. The pressure increment is found to result in higher band gap values. The Mulliken and bond overlap populations are also determined to reveal the chemical nature of this compound. The optical properties, such as dielectric functions, refractive index, and energy loss function of the Li5AuP2 compound, are established in detail. To our knowledge, this is the first attempt to study this compound in such detail, thus, making the results obtained here beneficial for future studies related to the chemistry of gold. en_US
dc.identifier.citationcount 3
dc.identifier.doi 10.1021/acsomega.3c01217
dc.identifier.endpage 15683 en_US
dc.identifier.issn 2470-1343
dc.identifier.issue 17 en_US
dc.identifier.pmid 37151517
dc.identifier.scopus 2-s2.0-85154593688
dc.identifier.startpage 15673 en_US
dc.identifier.uri https://doi.org/10.1021/acsomega.3c01217
dc.identifier.uri https://hdl.handle.net/20.500.14411/2531
dc.identifier.volume 8 en_US
dc.identifier.wos WOS:000978492200001
dc.identifier.wosquality Q2
dc.institutionauthor Sürücü, Özge
dc.language.iso en en_US
dc.publisher Amer Chemical Soc en_US
dc.relation.publicationcategory Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı en_US
dc.rights info:eu-repo/semantics/openAccess en_US
dc.scopus.citedbyCount 6
dc.subject [No Keyword Available] en_US
dc.title Dft Insights Into Noble Gold-Based Compound Li5aup2: Effect of Pressure on Physical Properties en_US
dc.type Article en_US
dc.wos.citedbyCount 6
dspace.entity.type Publication
relation.isAuthorOfPublication 160a7fb2-105b-4b0a-baea-d928bcfab730
relation.isAuthorOfPublication.latestForDiscovery 160a7fb2-105b-4b0a-baea-d928bcfab730
relation.isOrgUnitOfPublication 032f8aca-54a7-476c-b399-6f26feb20a7d
relation.isOrgUnitOfPublication.latestForDiscovery 032f8aca-54a7-476c-b399-6f26feb20a7d

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