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- W3087037950 abstract "We have systematically studied the structural evolutions of trivalent holmium ion (Ho3+) doped potassium gadolinium tungstate (KGd(WO4)2) crystals by means of the CALYPSO structure search method coupled with first-principles calculations. The unbiased global minimum structure search is successful in reproducing the standardized monoclinic structure with C2/c phase for KGd(WO4)2. For the first time, the lowest energy structure of Ho3+-doped KGd(WO4)2 system is identified, which possesses a significantly different monoclinic configuration with P2 space group. It is found that the impurity Ho3+ ions can substitute the sites of Gd3+ ions, forming the [HoO8]13− local units with C2 site symmetry. Our electronic calculations show that the energy band gap of Ho3+-doped KGd(WO4)2 is equal to 3.03 eV. The impurity of Ho3+ ion remains the insulating character of Ho:KGW system. These results could provide important information for understanding the structural evolution and electronic properties of other rare-earth-doped materials." @default.
- W3087037950 created "2020-09-25" @default.
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- W3087037950 date "2021-01-01" @default.
- W3087037950 modified "2023-10-17" @default.
- W3087037950 title "A theoretical insight into the microstructure and electronic properties of Ho3+-doped potassium gadolinium tungstate" @default.
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- W3087037950 doi "https://doi.org/10.1016/j.matchemphys.2020.123824" @default.
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