First‐principles calculations of structural and electronic properties of pure and Tm2+‐doped SrCl2. Issue 4 (12th March 2013)

• Record Type: Journal Article
• Authors: Ma, C.‐G.; Brik, M. G.
• Is Part Of: Physica status solidi. Volume 250:Issue 4(2013:Apr.)
• Page Start: 858
• Page End: 863
• Publication Date: 2013-03-12
• Subjects: crystal field -- electronic structure -- hybrid density functionals -- SrCl2:Tm2+; Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.201200741
• Languages: English
• ISSNs: 0370-1972

Abstract

Abstract: The structural and electronic properties of pure and Tm 2+ ‐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 4f 13 and 4f 12 5d energy levels of Tm 2+ 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 Tm 2+ ions in SrCl2 shows good agreement with the corresponding experimental result.