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Atomistic simulation techniques have been employed in order to investigate key issues related to intrinsic defects and a variety of dopants from trivalent and tetravalent ions. The most favorable intrinsic defect is determined to be a scheme involving calcium and hydroxyl vacancies. It is found that trivalent ions have an energetic preference for the Ca site, while tetravalent ions can enter P sites. Charge compensation is predicted to occur basically via three schemes. In general, the charge compensation via the formation of calcium vacancies is more favorable. Trivalent dopant ions are more stable than tetravalent dopants.

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A systematic theoretical study was performed on trivalent and divalent rare-earth (RE) dopant ions in the LiSrPO structure, using atomistic simulations based on lattice energy minimization. It was found that RE and RE ions are most energetically favorable for incorporation at the Sr site. For RE ion incorporation, charge compensation by vacancies or anti-site defects are both probable. In order to investigate the reduction-doping process (Europium reduction), two schemes (open atmosphere and H reducing atmosphere) were considered. A H reduction atmosphere was found to be the most effective agent for Eu reduction. Results reveal that the most probable charge compensation mechanism and the host site preference for rare-earth doping ions play important roles in the investigation of the mechanism of the luminescence properties of LiSrPO.

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