First-principles calculations of structural and electronic properties of pure and Tm2+-doped SrCl2

Abstract

The structural and electronic properties of pure and Tm2+-doped SrCl2 have been studied in details using the hybrid density-functional theory, as implemented in CRYSTAL09 code. The calculated local geometry structures of the doped site, electronic band structures, density of states, and Mulliken populations for the pure and doped crystals are analyzed and compared to reveal the changes induced by the impurity ion. Additionally, based on the optimized local structure, the 4f13 and 4f125d energy levels of Tm2+ ions in SrCl2 are calculated by employing the exchange charge model of the semi-empirical crystal-field theory. The simulated 4f–5d transition optical spectrum of Tm2+ ions in SrCl2 shows good agreement with the corresponding experimental result.