Simulative Investigation on the Electronic, Vibrational and Optical Properties of the Ge2Sb2Te5 Chalcogenide

Chalcogenides are chemical compounds with at least one of the following three chemical elements: Sulfur (S), Selenium (Sn), and Tellurium (Te). As opposed to other materials, chalcogenide atomic arrangement can quickly and reversibly inter-change between crystalline, amorphous and liquid phases. Therefore they are also called phase change materials. As a results, chalcogenide thermal, optical, structural, electronic, electrical properties change pronouncedly and significantly with the phase they are in, leading to a host of different applications in different areas. The noticeable optical reflectivity difference between crystalline and amorphous phases has allowed optical storage devices to be made. Their very high thermal conductivity and heat fusion provided remarkable benefits in the frame of thermal energy storage for heating and cooling in residential and commercial buildings. The outstanding resistivity difference between crystalline and amorphous phases led to a significant improvement of solid state storage devices from the power consumption to the re-writability to say nothing of the shrinkability. This work focuses on a better understanding from a simulative stand point of the electronic, vibrational and optical properties for the crystalline phases (hexagonal and faced-centered cubic). The electronic properties are calculated implementing the density functional theory combined with pseudo-potentials, plane waves and the local density approximation. The phonon properties are computed using the density functional perturbation theory. The phonon dispersion and spectrum are calculated using the density functional perturbation theory. As it relates to the optical constants, the real part dielectric function is calculated through the Drude-Lorentz expression. The imaginary part results from the real part through the Kramers-Kronig transformation. The refractive index, the extinctive and absorption coefficients are analytically calculated from the dielectric function. The transmission and reflection coefficients are calculated using the Fresnel equations. All calculated optical constants compare well the experimental ones.

Chemical and kinematical properties of Blue Straggler stars in Galactic globular clusters

Blue straggler stars (BSSs) are brighter and bluer (hotter) than the main-sequence (MS) turnoff and they are known to be more massive than MS stars.Two main scenarios for their formation have been proposed:collision-induced stellar mergers (COL-BSSs),or mass-transfer in binary systems (MT-BSSs).Depleted surface abundances of C and O are expected for MT-BSSs,whereas no chemical anomalies are predicted for COL-BSSs.Both MT- and COL-BSSs should rotate fast, but braking mechanisms may intervene with efficiencies and time-scales not well known yet,thus preventing a clear prediction of the expected rotational velocities.Within this context,an extensive survey is ongoing by using the multi-object spectrograph FLAMES@VLT,with the aim to obtain abundance patterns and rotational velocities for representative samples of BSSs in several Galactic GCs.A sub-population of CO-depleted BSSs has been identified in 47 Tuc,with only one fast rotating star detected.For this PhD Thesis work I analyzed FLAMES spectra of more than 130 BSSs in four GCs:M4,NGC 6397,M30 and ω Centauri.This is the largest sample of BSSs spectroscopically investigated so far.Hints of CO depletion have been observed in only 4-5 cases (in M30 and ω Centauri),suggesting either that the majority of BSSs have a collisional origin,or that the CO-depletion is a transient phenomenon.Unfortunately,no conclusions in terms of formation mechanism could be drawn in a large number of cases,because of the effects of radiative levitation. Remarkably,however,this is the first time that evidence of radiative levitation is found in BSSs hotter than 8200 K.Finally, we also discovered the largest fractions of fast rotating BSSs ever observed in any GCs:40% in M4 and 30% in ω Centauri.While not solving the problem of BSS formation,these results provide invaluable information about the BSS physical properties,which is crucial to build realistic models of their evolution.