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The structures of LiTiPO 5 and LiTi 2 (PO 4 ) 3 , as well as the possibility of oxygen vacancies formation in the systems are studied by first-principles calculations. It is found that oxygen vacancies can be formed in LiTiPO 5 and LiTi 2 (PO 4 ) 3 under oxygen poor condition. The formation of oxygen vacancies introduce a defect band...
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