A DFT Study of the Strain Effect on the Optical Properties of Linear and Dimerized Titanium Nanochains

Abstract

Optical properties of both linear and dimerized nanochains of titanium at different atomic distances are calculated using the full potential linearized augmented plane wave plus local orbital method, and using the generalized gradient approximation. When Ti nanochains were compressed, the position of critical points such as static dielectric constants and the main peaks in optical spectra shifted with an increased or decreased energy comparative to that at equilibrium constants. Under tensile strain ε1 max(ω) decreases in linear and dimerized structures. The plasma frequency for both structures decreases as the bond length increases. Moreover, the peaks of the energy loss function move toward higher energies with increasing bond length for linear structure, while they do not change significantly for the dimerized structure. The absorption for both nanostructures decreases by increasing the bond lengths.