Ab-initio first principles calculations on half-heusler NiYSn (Y=Zr, Hf) compounds. Part 1: Structural, lattice dynamical, and thermo dynamical properties
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Dosyalar
Tarih
2010
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Gazi Universty
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
The structural and lattice dynamical properties of the half-Heusler NiYSn (Y=Zr, Hf) compounds, we have been investigated using the ab-initio density-functional theory within the generalized gradient approximations. In particularly, some basic physical parameters such as lattice constant, bulk modulus and its first derivatives, elastic constants, shear modulus, Young’s modulus, and Poison’s ratio are calculated in the ground state configuration. The calculated elastic constants and the related sound velocities and Debye temperatures are also presented. The computed phonon dispersion curves based on the linear response method are predicted. Some thermo dynamical properties such as free energy, entropy, and heat capacity at constant volume are also estimated and interpreted for the first time.
Açıklama
Anahtar Kelimeler
Ab-initio, Half-heusler NiYSn (Y=Zr, Hf) Compounds
Kaynak
AJP Fizika
WoS Q Değeri
Scopus Q Değeri
Cilt
16
Sayı
2
