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.
Refractive Index Dielectric Function Phonon Density Functional Theory
Birincil Dil | İngilizce |
---|---|
Konular | Mühendislik |
Bölüm | Araştırma Makalesi |
Yazarlar | |
Yayımlanma Tarihi | 29 Aralık 2018 |
Gönderilme Tarihi | 6 Ağustos 2018 |
Kabul Tarihi | 17 Eylül 2018 |
Yayımlandığı Sayı | Yıl 2018Cilt: 2 Sayı: 2 |