First-principles calculations on mechanical and electronical properties of AlB2-type CaB2

Basit Öğe Kaydı
dc.contributor.authorAhmed, Nabeel Ibrahim Ahmed
dc.contributor.authorParlak, Cihan
dc.date.accessioned2024-09-25T19:56:08Z
dc.date.available2024-09-25T19:56:08Z
dc.date.issued2024
dc.departmentAbant İzzet Baysal Üniversitesien_US
dc.description.abstractIn the present study, we focused on studying the properties of CaB2 in the hexagonal AlB2-phase. To determine the characteristics of the material, it is crucial to use first -principles calculation methods. Therefore, we used the Density Functional Perturbation Theory to calculate the elastic constants, phonon frequencies, and electron-phonon coupling properties of CaB2, which are important for understanding its superconducting and mechanical behaviors. Additionally, we analyzed Fermi surfaces and electronic band structures and compared them to those of MgB2. Our calculations showed that there is a close relationship between electron-phonon coupling and the superconducting properties of the material. We discovered that the critical superconducting transition temperature value is 24.71 K. In a remarkable finding, the presence of a Dirac cone at the Fermi level was observed in the electronic band structure, which may indicate that the material may be a topological semi -metal.en_US
dc.identifier.doi10.1016/j.mtcomm.2024.108290
dc.identifier.issn2352-4928
dc.identifier.scopus2-s2.0-85184058295en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.mtcomm.2024.108290
dc.identifier.urihttps://hdl.handle.net/20.500.12491/13129
dc.identifier.volume38en_US
dc.identifier.wosWOS:001176682800001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofMaterials Today Communicationsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.snmzYK_20240925en_US
dc.subjectA. superconductorsen_US
dc.subjectC. ab initio calculationsen_US
dc.subjectD. elastic propertiesen_US
dc.subjectD. electronic structureen_US
dc.subjectD. phononsen_US
dc.titleFirst-principles calculations on mechanical and electronical properties of AlB2-type CaB2en_US
dc.typeArticleen_US

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu