The electronic, optical and lattice dynamical properties of YIr2X2 (X=Si, Ge) polymorphs: A DFT study
Yükleniyor...
Dosyalar
Tarih
2018
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Aksaray Üniversitesi
Erişim Hakkı
Attribution-NonCommercial-NoDerivs 3.0 United States
info:eu-repo/semantics/openAccess
info:eu-repo/semantics/openAccess
Özet
The electronic, optical, and lattice-dynamical properties of YIr2X2(X=Si, Ge) compounds are investigated using the first-principles plane-wave pseudopotential method within the GGA approximation. In particular, the lattice constant, density of state, dielectric constant, refractive index and phonon properties are calculated and discussed. The calculated lattice parameters are in good agreement with previous experimental and theoretical data, whereas the formation enthalpies of the compounds are -1.149 and -0.841 eV/f.u. indicating that the compounds are stable in the body-centered tetragonal structure. In addition, real and imaginary parts of the static dielectric constant are 52.26 and 72.68, respectively.
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Açıklama
Anahtar Kelimeler
Refractive Index, Dielectric Function, Phonon, Density Functional Theory
Kaynak
Aksaray University Journal of Science and Engineering
WoS Q Değeri
Scopus Q Değeri
Cilt
2
Sayı
2
