Title of article :
Ab initio study of the structural, mechanical and thermal properties of (B, Al and Ga)-N nanotubes (4,0)
Author/Authors :
Nejati, Atefe Department of Physics - Computational Physics Lab. - Qom Branch, Islamic Azad University, Qom, Iran , Tashakori, Hasan Department of Physics - Computational Physics Lab. - Qom Branch, Islamic Azad University, Qom, Iran , Kanjouri, Faramarz Faculty of Physics - Kharazmi University, Tehran, Iran , Esmailian, Amirhosein Department of Physics - Computational Physics Lab. - Qom Branch, Islamic Azad University, Qom, Iran
Abstract :
In this work we use density functional theory based on the ultra-soft pseudo-potential to calculate the
structural, mechanical and thermal properties of narrow single walled BN, AlN and GaN nanotubes.
The electron-electron interactions were expressed within the local density approximation (LDA). We
have also obtained the Phonon dispersion and elastic constants of these nanotubes using the density
functional perturbation theory. Furthermore the values of Young's modulus, radial breathing mode
frequencies and phononic band gaps for BN, AlN and GaN nanotubes (4,0) are reported. Finally it is
demonstrated that the behavior of heat capacity of these nanotubes strongly depends on the mass of
cations.
Keywords :
Density functional theory , Heat capacity , Phonon dispersion , Narrow nano-tubes
