The Electronic, Optical and Lattice Dynamical Properties of YIr2X2 (X=Si, Ge) Polymorphs: A DFT Study
Abstract
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.
Keywords
Kaynakça
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Ayrıntılar
Birincil Dil
İngilizce
Konular
Mühendislik
Bölüm
Araştırma Makalesi
Yayımlanma Tarihi
29 Aralık 2018
Gönderilme Tarihi
6 Ağustos 2018
Kabul Tarihi
17 Eylül 2018
Yayımlandığı Sayı
Yıl 2018 Cilt: 2 Sayı: 2