The structural, mechanical, electronic, and optical properties of multiferroic LiCu2O2 under different pressures

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dc.contributor.authorHusnu Koc
dc.contributor.authorSevket Sİmsek
dc.contributor.authorAmirullah M Mamedov
dc.contributor.authorEkmel Ozbay
dc.date.accessioned2025-01-10T08:35:55Z
dc.date.available2025-01-10T08:35:55Z
dc.date.issued2024-12-18
dc.departmentFakülteler, Sağlık Bilimleri Fakültesi, İş Sağlığı ve Güvenliği Bölümü
dc.description.abstractIn this work, the structural, mechanical, and electronic properties of LiCu2O2 compound under different pressures were studied using the density functional theory. The spin-polarized generalized-gradient approximation has been used for modelling the exchange-correlation effects. In particular, the electronic structure under zero pressure was analysed using both conventional GGA-PBE and meta-GGA (mBJLDA) functional. The structural optimization was performed by using VASP-code, and the lattice parameters and magnetic moments were calculated. Bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, anisotropy factors, sound velocities, and Debye temperature were obtained from the calculated elastic constants for LiCu2O2 compound. While the electronic band structures obtained from both functionals for spin up under zero pressure are semiconductor in nature, the electronic band structures obtained from PBE and mBJLDA functionals for spin down are narrow semiconductor and semiconductor, respectively. For the spin-up state, the Eg value decreases linearly after 5 GPa, while the Eg value increases linearly for the spin-down state. The real and imaginary parts of the dielectric function along the x, y, and z axes and the optical constants, such as the energy loss function, refractive index, reflectivity coefficient, and extinction coefficient are also calculated and presented.
dc.identifier.citationKoc, H., Sİmsek, S., Mamedov, A. M., & Ozbay, E. (2025). The structural, mechanical, electronic, and optical properties of multiferroic LiCu2O2 under different pressures. Bulletin of Materials Science, 48(1), 1-10.
dc.identifier.doi10.1007/s12034-024-03365-3
dc.identifier.issn02504707
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85212584462
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://10.1007/s12034-024-03365-3
dc.identifier.urihttps://hdl.handle.net/20.500.12604/8417
dc.identifier.volume48
dc.identifier.wosqualityQ3
dc.institutionauthorKoc, Husnu
dc.language.isoen
dc.publisherSpringer Science and Business Media LLC
dc.relation.ispartofBulletin of Materials Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectDensity functional theory
dc.subjectelectronic structure
dc.subjectmechanical properties
dc.subjectoptical properties
dc.titleThe structural, mechanical, electronic, and optical properties of multiferroic LiCu2O2 under different pressures
dc.typejournal-article
oaire.citation.issue1
oaire.citation.volume48

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