Abstract
Herein a first-principle investigation on Eu3+ substituting at La3+ and Ca2+ sites of La2CaB8O16 (LCBO) crystal, with generalized gradient approximation (GGA) and U approach. According to geometry optimization, bond-valence-sum and lattice distortion analysis indicate that Eu3+ ions prefer more likely at La3+ sites than at Ca2+sites. It is also found that CTB energy for Eu3+(Ca)–O2+ (4.89eV) is hihger than the one of Eu3+(La)-O2+ (4.43eV)by electronic property simulation. The luminescent spectra of LCBO:Eu3+ phosphor give more information on Eu3+ ion at the two symmetry sites. There two emission lines for 5D0→7F0 transition as A1(577 nm) and A2(579 nm), which have verifed two sites for Eu3+ ions in LCBO crystal. Furthermore, the A1 should be assigned to Eu3+(Ca), With the help of high-resolution X-ray photoelectron spectroscopy (XPS) spectrum of the Eu4d5/2 level, the site occupancy conditions has been revealed that Eu3+ substitute at La sites more than at Ca sites. It is coherent between theoretical prediction and experimental data.
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