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.

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

133
views

0
downloads

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

Suggestions

OpenMETU
Core

Structural and electronic properties of guanine and guanosine Erkoc, F; Erkoç, Şakir (Elsevier BV, 2002-08-16) The structural and electronic properties of guanine and guanosine have been investigated theoretically by performing semi-empirical and ab initio molecular orbital theory calculations. The geometry of the systems have been optimized considering the semi-empirical molecular orbital theory at the level of Austin model 1, and the electronic properties of the systems have been calculated by ab initio restricted Hartree-Fock with including full MP2 correlation correction in their ground state.
Structural and electronic properties of single-wall ZnO nanotubes Erkoç, Şakir; Kokten, H (Elsevier BV, 2005-07-01) The structural and electronic properties of armchair and zigzag models of single-wall ZnO nanotubes have been investigated by performing semiempirical molecular orbital self-consistent field calculations at the level of AM1 method within the RHF formulation. It has been found that these structures are stable and endothermic. The armchair model has zero net dipole moment, whereas the zigzag model has nonzero net dipole moment. The interfrontier molecular energy gap of these systems are different; the gap of ...
Structural and energetic features of AlnTinNin (n=1-16) nanoparticles: molecular-dynamics simulations Oymak, H; Erkoç, Şakir (IOP Publishing, 2004-01-01) Using an empirical potential energy function parametrized for the AlTiNi ternary system, minimum-energy structures of AlnTinNin (n = 1-16) ternary alloy nanoparticles have been determined by performing molecular dynamics simulations. The structural and energetic features of the nanoparticles obtained have been investigated.
Structural and electronic properties of borazine cyclacenes Erkoç, Şakir (2001-05-04) The structural and electronic properties of borazine cyclacenes (BNn) have been investigated by performing semiempirical molecular orbital self-consistent field calculations at the level of AM1 method within the RHF formulation. It has been found that as the number of borazine rings increases in the arenoid belt the structures become more exothermic.
Structural and Thermoelectronic Properties of Chalcopyrite MgSiX2 (X = P, As, Sb) Kocak, B.; ÇİFTCİ, YASEMİN; Sürücü, Gökhan (2017-01-01) We have explored the structural, electronic, optical, and mechanical properties of the magnesium-based chalcopyrites MgSiP2, MgSiAs2, and MgSiSb2 using density functional theory with five different generalized gradient approximation (GGA) functionals: Perdew-Wang (1991), Perdew-Burke-Ernzerhof, revised Perdew-Burke-Ernzerhof, modified Perdew-Burke-Ernzerhof for solids, and Armiento-Mattson (2005) as well as the local density approximation. Change of the constituent element from P to Sb significantly affecte...

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.