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Volumn 19, Issue 15, 2007, Pages 3633-3640

Beyond one-electron reaction in Li cathode materials: Designing Li 2MnxFe1-xSiO4

Author keywords

[No Author keywords available]

Indexed keywords

CATHODES; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; LITHIUM BATTERIES; REACTION KINETICS;

EID: 34547701999     PISSN: 08974756     EISSN: None     Source Type: Journal    
DOI: 10.1021/cm063011l     Document Type: Article
Times cited : (252)

References (29)
  • 6
    • 34547717575 scopus 로고    scopus 로고
    • Ultrasoft pseudopotentials for Li, Mn, Fe, Si, and O were taken from the PWscf PseudoPotential Download Page: http://www.pwscf.org/pseudo.htm (files: Li.pbe-s-van_ak.UPF, Mn.pbe-sp-van.UPF, Fe.pbe-sp-van.UPF, Si.pbe-rrkj.UPF, and O.pbe-rrkjus.UPF).
    • Ultrasoft pseudopotentials for Li, Mn, Fe, Si, and O were taken from the PWscf PseudoPotential Download Page: http://www.pwscf.org/pseudo.htm (files: Li.pbe-s-van_ak.UPF, Mn.pbe-sp-van.UPF, Fe.pbe-sp-van.UPF, Si.pbe-rrkj.UPF, and O.pbe-rrkjus.UPF).
  • 10
    • 34547708445 scopus 로고    scopus 로고
    • Baroni, S.; et al. http://www.quantum-espresso.org/ (2005).
    • (2005)
    • Baroni, S.1
  • 11
    • 0141991888 scopus 로고    scopus 로고
    • 155. Code available from
    • Kokalj, A. Comput. Mater. Sci. 2003, 28, 155. Code available from http://www.xcrysden.org/.
    • (2003) Comput. Mater. Sci , vol.28
    • Kokalj, A.1
  • 13
    • 34547707663 scopus 로고    scopus 로고
    • Armand, M.; Gauthier, M.; Magnan, J. F.; Ravet, N. World Patent WO 02/ 27823 A1, 2002.
    • Armand, M.; Gauthier, M.; Magnan, J. F.; Ravet, N. World Patent WO 02/ 27823 A1, 2002.
  • 16
    • 34547707662 scopus 로고    scopus 로고
    • Presented at the , Biarritz, France; Electrochemical Society: Pennington, NJ, Abstract 214
    • Dominko, R.; et al. Presented at the International Meeting on Lithium Batteries (IMLB 2006), Biarritz, France; Electrochemical Society: Pennington, NJ, 2006; Abstract 214.
    • (2006) International Meeting on Lithium Batteries (IMLB
    • Dominko, R.1
  • 17
    • 34547723797 scopus 로고    scopus 로고
    • Presented at the , Biarritz, France; Electrochemical Society: Pennington, NJ, Abstract 210
    • Li, Y.; Gong, Z.; Yang, Y. Presented at the International Meeting on Lithium Batteries (IMLB 2006), Biarritz, France; Electrochemical Society: Pennington, NJ, 2006; Abstract 210.
    • (2006) International Meeting on Lithium Batteries (IMLB
    • Li, Y.1    Gong, Z.2    Yang, Y.3
  • 22
    • 34547696535 scopus 로고    scopus 로고
    • We have also considered lithium vacancy arrangements confined to (1 × 2 × 1) supercell and performed corresponding calculations, Indeed, we were able to identify a few slightly more stable (1 × 2 × 1) superstructures compared to the (1 × 1 × 1) cell, but these do not alter any conclusions obtained on the basis of (1 × 1 × 1) unit-cell calculations presented in this work.
    • We have also considered lithium vacancy arrangements confined to (1 × 2 × 1) supercell and performed corresponding calculations, Indeed, we were able to identify a few slightly more stable (1 × 2 × 1) superstructures compared to the (1 × 1 × 1) cell, but these do not alter any conclusions obtained on the basis of (1 × 1 × 1) unit-cell calculations presented in this work.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.