The Effect of Diameter on the Optical Properties of β-Titanium Nanowires

Mahmoud Jafari ； Hamid Reza Hajiyani

《Chinese Journal of Physics》 52卷6期 (2014/12) Pp. 1794-1801

https://doi.org/10.6122/CJP.20140505B

並列摘要

In this article, the density functional theory approach, the full potential augmented plane wave plus local orbital method (FLAPW+lo) along with the generalized gradient approximation (GGA), were used to investigate the effect of diameter on the optical properties of the β-phase of [110] titanium nanowires (Ti_(8; 8) β-NWs). Infinite and free standing periodic nanowires with the diameter of about 1 nm were considered using the super cell approach. The optical properties of the nanowires were calculated and compared with titanium in our previous work. To allow for the interband transitions in the band structure, peaks in the imaginary part of the dielectric function were communicated. Also, the nanowire absorption spectra demonstrated a number of distinct peaks, which could be attributed to the surface plasmon resonance. Furthermore, the effects of diameter on the optical properties were considered. The static dielectric constant increased from 14 to 35. By increasing the diameter of the nanowire from 0.5 nm to 1 nm, the optical conductivity increased and the peaks of the optical absorption decreased.