Ab initio study of mechanical and thermal properties of GaN nanotubes by phonon calculations

Tashakori, H; Kanjouri, F; Nejati, A

Ab initio study of mechanical and thermal properties of GaN nanotubes by phonon calculations

Authors

H Tashakori

F Kanjouri

A Nejati

Abstract

In this work, we calculated the phonon dispersion of GaNNTs (4,0) and (4,4) by quantum ESPRESSO package using Density Functional Theory (DFT), pseudo potentials, and plane wave self-consistent field (PWscf) method. For the purpose of lattice-dynamical calculation and phononic properties, we used PWscf and Phonon codes. The former produces the self-consistent electronic and all related computations (forces, stresses, structural optimization). The latter solves the DFPT equations and calculates dynamical matrices for a single wave-vector or for a uniform grid of wave-vectors. The stability of these nanotubes was studied by phonon curves. According to the calculations, the breathing mode was distinguished for both nanotubes. The mechanical properties of these nanotubes were characterized by the results obtained for phonon dispersion curves. Finally, a quantitative comparison was made between the values of stiffness of GaNNTs (4,0) and (4,4).

Keywords

quantum ESPRESSO

single wall GaNNTs

phonon properties

mechanical properties

thermal properties

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