First-principles calculations on mechanical and electronical properties of AlB2-type CaB2
Küçük Resim Yok
Tarih
2024
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In 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.
Açıklama
Anahtar Kelimeler
A. superconductors, C. ab initio calculations, D. elastic properties, D. electronic structure, D. phonons
Kaynak
Materials Today Communications
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
38
