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First‐principles calculations of structural and electronic properties of pure and Tm 2+ ‐doped SrCl 2
Author(s) -
Ma C.G.,
Brik M. G.
Publication year - 2013
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201200741
Subject(s) - density functional theory , doping , ion , impurity , materials science , crystal (programming language) , electronic structure , mulliken population analysis , molecular physics , atomic physics , chemistry , computational chemistry , optoelectronics , physics , organic chemistry , computer science , programming language
The structural and electronic properties of pure and Tm 2+ ‐doped SrCl 2 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 SrCl 2 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 SrCl 2 shows good agreement with the corresponding experimental result.