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Çó´óÉñÖ¸½Ì¡°Simultaneous phase and size control of upconversion nanocrystals through lanthanide doping¡±ÎÄÏ×ÖйØÓÚÐγÉÄܵļÆË㣬ÔÚVASPÖеľßÌ弯Ëã²½Ö裿 To shed more light on the effect of lanthanide doping, we performed first principles calculations based on density functional theory (DFT) for ground-state geometry and formation energy of NaYF4 and NaGdF4 nanocrystals in both cubic and hexagonal phases (Supplementary Fig. 1). The DFT calculations include the generalized gradient approximation, using a plane wave basis (kinetic energy cut-off 400 eV) and projector augmented-wave pseudo potential. The formation energy is defined as the energy difference per unit cell between the nanocrystal and isolated atoms. In cubic phase, the formation energy per atom decreases by about 0.07 eV when Y31 is replaced by Gd31, representing the fact that NaYF4 is more energetically stable than NaGdF4 in cubic phase. In contrast, the formation energy per atom in hexagonal phase increases by about 0.07 eV when Y31 is replaced by Gd31, indicating that NaGdF4 is more energetically stable than NaYF4 in hexagonal phase. |
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