Nonlinear elastic and electronic properties ofMo6S3I6nanowires

investigation of the electronic properties of carbon and iii-v nanotubes

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

Structural, elastic and electronic properties of 2H- and 4H-SiC

The structural, five different elastic constants and electronic properties of 2Hand 4H-Silicon carbide (SiC) are investigated by using density functional theory (DFT). The total energies of primitive cells of 2Hand 4H-SiC phases are close to each other and moreover satisfy the condition E2H >E4H . Thus, the 4H-SiC structure appears to be more stable than the 2Hone. The analysis of elastic prope...

Elastic, magnetic and electronic properties of iridium phosphide Ir2P

Cubic (space group: Fmm) iridium phosphide, Ir2P, has been synthesized at high pressure and high temperature. Angle-dispersive synchrotron X-ray diffraction measurements on Ir2P powder using a diamond-anvil cell at room temperature and high pressures (up to 40.6 GPa) yielded a bulk modulus of B0 = 306(6) GPa and its pressure derivative B0' = 6.4(5). Such a high bulk modulus attributed to the sh...

Nonlinear Elastic

Multiscale Evaluation of the Nonlinear Elastic Properties of Carbon Nanotubes Under Finite Deformation

This paper deals with the calculation of the elastic properties for single-walled carbon nanotubes (SWCNTs) under axial deformation and hydrostatic pressure using the atomistic-based continuum approach and the deformation mapping technique. A hyperelastic model based on the higher-order Cauchy-Born (HCB) rule being applicable at finite strains and accounting for the chirality and material nonli...