First-principles study of the electronic structure and elastic properties of SrGa2 under pressure
Yükleniyor...
Dosyalar
Tarih
2021
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elseiver
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Determination of detailed electronic and lattice dynamical properties of hexagonal SrGa2 binary system under external pressure with the aid of first-principles calculation methods is of great importance in terms of the basic characteristics of binary system. On this basis, the phonon dispersion curves are calculated by the high-symmetry directions and related phonon frequencies parameters at the Brillouin zone center using density functional perturbation theory when the elastic constants are computed through the metric-tensor formulation. Besides, the fundamental quantities such as the electronic band structures, Fermi surface topologies, and detailed phonon dispersions are sensitively examined. At the same time, it is examined whether there is a close relationship between the determined properties and superconducting properties of SrGa2 material. However, the calculations clearly show that the information obtained directly from the electronic band structure and Fermi surfaces is insufficient to explain the superconductivity phenomenon of such materials.
Açıklama
Anahtar Kelimeler
Phonon-Dispersion, Superconductivity, CA, SR, Superconductors, Ab Initio Calculations, Elastic Properties, Electronic Structure, Phonons
Kaynak
Materials Today Communications
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
28
Sayı
Künye
Parlak, C. (2021). First-principles study of the electronic structure and elastic properties of SrGa2 under pressure. Materials Today Communications, 28, 102510.
