Structural and lattice dynamical properties of Zintl NaIn and NaTl compounds
Yükleniyor...
Tarih
2011
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
ELSEVIER SCIENCE BV
Erişim Hakkı
info:eu-repo/semantics/embargoedAccess
Özet
The first-principles calculations based on the density-functional theory have been performed using both the generalized-gradient approximation (GGA) and the local-density approximation (LDA) to investigate many physical properties of NaIn and NaTl compounds. Specifically, the structural (lattice constant, bulk modulus, pressure derivative of bulk modulus, phase transition pressure (P-t)), mechanical (second-order elastic constants (C-ij), Young's modulus, isotropic shear modulus, Zener anisotropy factor, Poisson's ratio, sound velocities), thermo dynamical (cohesive energy, formation enthalpy, Debye temperature), and the vibrational properties (phonon dispersion curves and one-phonon density of states) are calculated and compared with the available experimental and other theoretical data. Also, we have presented the temperature variations of various thermo dynamical properties such as free energy, internal energy, entropy and heat capacity for the same compounds.
Açıklama
Anahtar Kelimeler
NaIn, NaTl, Mechanical Properties, Lattice Dynamical Properties
Kaynak
COMPUTATIONAL MATERIALS SCIENCE
WoS Q Değeri
N/A
Scopus Q Değeri
Q1
Cilt
50
Sayı
3
