Theoretical spectroscopic studies of the atomic transitions and lifetimes of low-lying states in Ti IV

The astrophysically important electric quadrupole (E2) and magnetic dipole (M1) transitions for the low-lying states of triply ionized titanium (Ti IV) are calculated very accurately using a state-of-art all-order many-body theory called Coupled Cluster (CC) theory in the relativistic frame-work. Different many-body correlations of the CC theory has been estimated by studying the core and valence electron excitations to the unoccupied states. The calculated excitation energies of different states are in very good agreement with the measurements. Also we compare our calculated electric dipole (E1) transition amplitudes of few transitions with recent many-body calculations by different groups. We have also carried out the calculations for the lifetimes of the low-lying states of Ti IV. A long lifetime is found for the first excited 3d$^{2}D_{5/2}$ state, which suggested that Ti IV may be one of the useful candidates for many important studies. Most of the results reported here are not available in the literature, to the best of our knowledge.Comment: 15 pages submitted to J. Phys.

First-principles study of possible shallow donors in ZnAl2O4 spinel

ZnAl2O4 (gahnite) is a ceramic which is considered a possible transparent conducting oxide (TCO) due to its wide band gap and transparency for UV. Defects play an important role in controlling the conductivity of a TCO material along with the dopant, which is the main source of conductivity in an otherwise insulating oxide. A comprehensive first-principles density functional theory study for point defects in ZnAl2O4 spinel is presented using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) to overcome the band gap problem. We have investigated the formation energies of intrinsic defects which include the Zn, Al, and O vacancy and the antisite defects: Zn at the Al site (Zn-Al) and Al at the Zn site (Al-Zn). The antisite defect Al-Zn has the lowest formation energy and acts as a shallow donor, indicating possible n-type conductivity in ZnAl2O4 spinel by Al doping