DFT computations combined with semiempirical modeling of variations with temperature of spectroscopic and magnetic properties of Gd-doped PbTiO.

The rare-earth or 3d transition metal dopants in perovskites have potential to induce interesting features, thus opening opportunities for investigations and applications. Hence, understanding some features, , defect structure, site of incorporation, valence state, and mechanism of charge compensation, in a wide range of temperature is crucial for their technological applications. A comprehensive understanding of the mechanism of structural changes in PbTiO doped with trivalent rare-earths is significant for their potential applications in photonics.

Tunable relativistic quasiparticle electronic and excitonic behavior of the FAPb(IBr) alloy.

We study the structural, electronic, and excitonic properties of mixed FAPb(IBr) 0 ≤x≤ 1 alloys by first-principles density functional theory as well as quasiparticle GW and Bethe Salpeter equation (BSE) approaches with the inclusion of relativistic effects through spin orbit coupling. Our results show that the system volume decreases with increasing Br content. The quasiparticle band gaps vary from 1.

Photoluminescence emission of nanoporous anodic aluminum oxide films prepared in phosphoric acid.

The photoluminescence emission of nanoporous anodic aluminum oxide films formed in phosphoric acid is studied in order to explore their defect-based subband electronic structure. Different excitation wavelengths are used to identify most of the details of the subband states. The films are produced under different anodizing conditions to optimize their emission in the visible range.

Electronic structure and bandgap of γ-Al2O3 compound using mBJ exchange potential.

γ-Al2O3 is a porous metal oxide and described as a defective spinel with some cationic vacancies. In this work, we calculate the electronic density of states and band structure for the bulk of this material. The calculations are performed within the density functional theory using the full potential augmented plan waves plus local orbital method, as embodied in the WIEN2k code.