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Volumn 78, Issue 17, 2008, Pages

Effects of O vacancies and N or Si substitutions on Li+ migration in Li3PO4 electrolytes from first principles

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EID: 56349135042     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.174301     Document Type: Article
Times cited : (27)

References (55)
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    • In order to simplify the comparison between the PNP and POP structures, we used the same stoichiometry of Li3-1/16 PO4-2/16 N1/16 for both simulations. For the POP structures, we substituted a N ion for O far from the defect site, so that the results would not appreciably affected by N. The N contributions to the densities of states were omitted from the plot for the POP defect in Fig. 5. The N contribution could also affect the total energy estimate, but we expect the corresponding energies given in Table 1 to vary by no more than 0.2 eV.
    • In order to simplify the comparison between the PNP and POP structures, we used the same stoichiometry of Li3-1/16 PO4-2/16 N1/16 for both simulations. For the POP structures, we substituted a N ion for O far from the defect site, so that the results would not appreciably affected by N. The N contributions to the densities of states were omitted from the plot for the POP defect in Fig. 5. The N contribution could also affect the total energy estimate, but we expect the corresponding energies given in Table 1 to vary by no more than 0.2 eV.
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    • See EPAPS Document No. E-PRBMDO-78-100837 for additional structural diagrams, densities of states, and electron-density contour plots. For more information on EPAPS, see
    • See EPAPS Document No. E-PRBMDO-78-100837 for additional structural diagrams, densities of states, and electron-density contour plots. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
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    • There are two other possible N placements for this interstitial Li-ion site, which have higher energies of 0.01 and 0.21 eV.
    • There are two other possible N placements for this interstitial Li-ion site, which have higher energies of 0.01 and 0.21 eV.
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    • This does not include some films reported in the literature that either did not report the stoichiometry or reported a non-neutral stoichiometry.
    • This does not include some films reported in the literature that either did not report the stoichiometry or reported a non-neutral stoichiometry.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.