First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd2Ga
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Dosyalar
Tarih
2012
Yazarlar
Dergi Başlığı
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Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
The structural, elastic, electronic, optical, and vibrational properties of the orthorhombic Pd 2 Ga compound are investigated using the norm-conserving pseudopotentials within the local density approximation in the frame of density functional theory. The calculated lattice parameters have been compared with the experimental values and found to be in good agreement with these results. The second-order elastic constants and the other relevant quantities, such as the Young’s modulus, shear modulus, Poisson’s ratio, anisotropy factor, sound velocity, and Debye temperature, have been calculated. It is shown that this compound is mechanically stable after analysing the calculated elastic
constants. Furthermore, 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 calculated and presented. The phonon dispersion curves are derived using the direct method. The present results demonstrate that this compound is dynamically stable.
Açıklama
Anahtar Kelimeler
Kaynak
WoS Q Değeri
Q3
