Structural and lattice dynamical properties of Zintl NaIn and NaTl compounds

Date

2011-01-01

Author

Ozisik, H. B.
Colakoglu, K.
Sürücü, Gökhan
Ozisik, H.

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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. (C) 2010 Elsevier B.V. All rights reserved.

URI

https://hdl.handle.net/11511/88987

Journal

COMPUTATIONAL MATERIALS SCIENCE

DOI

https://doi.org/10.1016/j.commatsci.2010.11.003

Collections

Department of Physics, Article

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Citation Formats

H. B. Ozisik, K. Colakoglu, G. Sürücü, and H. Ozisik, “Structural and lattice dynamical properties of Zintl NaIn and NaTl compounds,” COMPUTATIONAL MATERIALS SCIENCE, pp. 1070–1076, 2011, Accessed: 00, 2021. [Online]. Available: https://hdl.handle.net/11511/88987.