Systematic first-principles study of Y3Al5-xGaxO12 for the efficient predictions of structural properties and electronic structure
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Abstract
Y3Al5O12-based garnet compounds are important in today's lighting technology but there are some problems that prevent the technology from being fully effective, e.g., shallow electron trapping and low color rendering index (CRI). These problems could be treated by mixing Y3Al5O12 with Y3Ga5O12 to obtain Y3Al5-xGaxO12. However, it needs to carefully adjust the mixing ratio (x in Y3Al5-xGaxO12) in order to acquire the desired properties. Using accurate theoretical predictions, i.e., density functional theory (DFT), can help to save time and precursors used for Y3Al5-xGaxO12 garnet synthesis because the appropriate value of x can be theoretically estimated. Since Y3Al5O12 has a large structure, a systematic study is required to obtain accurate DFT results without taking too much computation time. In this work, to adjust the calculation parameters to a considerable level of accuracy, the appropriate parameters such as k-point mesh density, energy cutoff and exchange-correlation were investigated based on the convergence tests of total energy difference. The DFT calculated results of lattice constant, and band gap using various methods are compared with the experimental results to identify the most efficient approaches. From the convergence test results, we obtained the appropriate k-point density, the cutoff energy for wave function expansion based on pseudopotentials of Y, Al, Ga, and O atoms from the SSSP and PseudoDojo libraries. The results of lattice constant prediction were quite consistent with the experiment with a slight error of only 1% (calculated with PBE exchange-correlation). The PBE exchange-correlation estimation yielded an energy band gap 3 eV lower than that of experiment. However, the discrepancy of band gap between our calculation and experiment was reduced to approximately 0.6 eV when the calculation was performed using PBE0 hybrid functional. The obtained results suggest that the rational DFT parameters provide reliable calculated results without too much time spent on the calculations.
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