Ab initio calculation of the structural, elastic, electronic, and linear optical properties of ZrPtSi and TiPtSi ternary compounds
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Dosyalar
Tarih
2012
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
The structural, elastic, electronic, and optical properties of orthorhombic ZrPtSi and TiPtSi ternary
compounds are investigated using the norm-conserving pseudopotentials within the generalized
gradient approximation (GGA) in the frame of density functional theory. The calculated lattice param-
eters have been in agreement with the available experimental data. The second-order elastic constants
have been calculated, and the other related quantities such as the Young’s modulus, shear modulus,
Poisson’s ratio, anisotropy factor, sound velocities, and Debye temperature have also been estimated.
The electronic structure of ZrPtSi and TiPtSi compounds are calculated by using the first principles
GW and GGA approximations. The real and imaginary parts of the dielectric function and the optical
constants such as the optical dielectric constant and the effective number of electrons per unit cell
are also presented.
Açıklama
Anahtar Kelimeler
Kaynak
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
