Optical properties of α, β and ω structure of Titanium: Ab initio approach

In this work, a thorough study of the band structure and optical properties of α, β and ω phases of Titanium are presented using the full potential augmented plane wave plus local orbital method (FLAPW + LO) and using the generalized gradient approximation (GGA). The Wien2k package was also used. For optimum optical properties, the optimized lattice constants were considered. The dielectric function, energy loss, optical conductivity and reflectivity of all α, β and ω phases were calculated and compared. Calculations were in agreement with the experimental measurements. Imaginary dielectric functions of ε2(ω) were peaked at around 0.15 eV while that was around 0.17 eV for the experimental measurements. Reflectivity was consistent with experimental values. Moreover, the effect of phases on the optical properties was investigated. Throughout the phases, ω had the most static dielectric constant ε1(ω) at around 144.78 and the highest R0 of 0.8. In general, although β had the highest reflectivity in the photon energy of 3.53 eV, it had the lowest value of all the frequencies.

► Optical properties of α, β and ω phases of Titanium have been calculated. ► The dielectric function, energy loss function, optical conductivity and reflectivity, seem to provide good predictive application for different phases of Titanium. ► Full potential augmented plane wave plus local orbital (FLAPW+lo) was the method which were used.