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Volumn 86, Issue 3, 2012, Pages

Lithium intercalation into TiO 2(B): A comparison of LDA, GGA, and GGA+U density functional calculations

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EID: 84864616519     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.86.035147     Document Type: Article
Times cited : (63)

References (87)
  • 4
    • 76249131385 scopus 로고    scopus 로고
    • CMATEX 0897-4756 10.1021/cm901452z
    • J. B. Goodenough and Y. Kim, Chem. Mater. CMATEX 0897-4756 10.1021/cm901452z 22, 587 (2010).
    • (2010) Chem. Mater. , vol.22 , pp. 587
    • Goodenough, J.B.1    Kim, Y.2
  • 5
    • 85022884935 scopus 로고
    • MRBUAC 0025-5408 10.1016/0025-5408(80)90076-8
    • R. Marchand, L. Brohan, and M. Tournoux, Mater. Res. Bull. MRBUAC 0025-5408 10.1016/0025-5408(80)90076-8 15, 1129 (1980).
    • (1980) Mater. Res. Bull. , vol.15 , pp. 1129
    • Marchand, R.1    Brohan, L.2    Tournoux, M.3
  • 11
    • 0020924890 scopus 로고
    • PROPRIETES PHYSIQUES DES BRONZES M//xTiO//2(B).
    • DOI 10.1016/0167-2738(83)90269-2
    • L. Brohan and R. Marchand, Solid State Ionics SSIOD3 0167-2738 10.1016/0167-2738(83)90269-2 9-10, 419 (1983). (Pubitemid 15506933)
    • (1983) Solid State Ionics , vol.9-10 , pp. 419-424
    • Brohan Luc1    Marchand Rene2
  • 13
    • 67149108348 scopus 로고    scopus 로고
    • JMACEP 0959-9428 10.1039/b902683e
    • D. Panduwinata and J. D. Gale, J. Mater. Chem. JMACEP 0959-9428 10.1039/b902683e 19, 3931 (2009).
    • (2009) J. Mater. Chem. , vol.19 , pp. 3931
    • Panduwinata, D.1    Gale, J.D.2
  • 15
    • 77954296705 scopus 로고    scopus 로고
    • SIANDQ 0142-2421 10.1002/sia.3335
    • M. V. Koudriachova, Surf. Interface Anal. SIANDQ 0142-2421 10.1002/sia.3335 42, 1330 (2010).
    • (2010) Surf. Interface Anal. , vol.42 , pp. 1330
    • Koudriachova, M.V.1
  • 21
    • 0000121205 scopus 로고
    • SUSCAS 0039-6028 10.1016/0039-6028(89)90626-2
    • R. L. Kurtz, R. Stockbauer, and T. E. Madey, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(89)90626-2 218, 178 (1989).
    • (1989) Surf. Sci. , vol.218 , pp. 178
    • Kurtz, R.L.1    Stockbauer, R.2    Madey, T.E.3
  • 25
    • 77954829533 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.81.035204
    • S. Yang and L. Halliburton, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.035204 81, 035204 (2010).
    • (2010) Phys. Rev. B , vol.81 , pp. 035204
    • Yang, S.1    Halliburton, L.2
  • 27
    • 79959405955 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.83.155207
    • P. Deák, B. Aradi, and T. Frauenheim, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.155207 83, 155207 (2011).
    • (2011) Phys. Rev. B , vol.83 , pp. 155207
    • Deák, P.1    Aradi, B.2    Frauenheim, T.3
  • 29
    • 84863044352 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.85.033104
    • T. Yamamoto and T. Ohno, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.85.033104 85, 033104 (2012).
    • (2012) Phys. Rev. B , vol.85 , pp. 033104
    • Yamamoto, T.1    Ohno, T.2
  • 30
    • 33750149443 scopus 로고    scopus 로고
    • Electronic structure of defect states in hydroxylated and reduced rutile TiO2(110) surfaces
    • DOI 10.1103/PhysRevLett.97.166803
    • C. Di Valentin, G. Pacchioni, and A. Selloni, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.166803 97, 166803 (2006). (Pubitemid 44601537)
    • (2006) Physical Review Letters , vol.97 , Issue.16 , pp. 166803
    • Di Valentin, C.1    Pacchioni, G.2    Selloni, A.3
  • 31
    • 35448929483 scopus 로고    scopus 로고
    • 2 rutile (1 1 0) surface
    • DOI 10.1016/j.susc.2007.08.025, PII S0039602807008758
    • B. J. Morgan and G. W. Watson, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2007.08.025 601, 5034 (2007). (Pubitemid 47632721)
    • (2007) Surface Science , vol.601 , Issue.21 , pp. 5034-5041
    • Morgan, B.J.1    Watson, G.W.2
  • 32
    • 38349146190 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.77.045118
    • C. J. Calzado, N. C. Hernández, and J. F. Sanz, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77.045118 77, 045118 (2008).
    • (2008) Phys. Rev. B , vol.77 , pp. 045118
    • Calzado, C.J.1    Hernández, N.C.2    Sanz, J.F.3
  • 36
    • 78049470511 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.82.144119
    • B. J. Morgan and G. W. Watson, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.144119 82, 144119 (2010).
    • (2010) Phys. Rev. B , vol.82 , pp. 144119
    • Morgan, B.J.1    Watson, G.W.2
  • 37
    • 26144450583 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.23.5048
    • J. P. Perdew and A. Zunger, Phys. Rev B PRBMDO 1098-0121 10.1103/PhysRevB.23.5048 23, 5048 (1981).
    • (1981) Phys. Rev B , vol.23 , pp. 5048
    • Perdew, J.P.1    Zunger, A.2
  • 38
    • 41949121296 scopus 로고    scopus 로고
    • Localization and delocalization errors in density functional theory and implications for band-gap prediction
    • DOI 10.1103/PhysRevLett.100.146401
    • P. Mori-Sánchez, A. J. Cohen, and W. Yang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.146401 100, 146401 (2008). (Pubitemid 351514277)
    • (2008) Physical Review Letters , vol.100 , Issue.14 , pp. 146401
    • Mori-Sanchez, P.1    Cohen, A.J.2    Yang, W.3
  • 39
    • 70349472607 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.80.085202
    • S. Lany and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80. 085202 80, 085202 (2009).
    • (2009) Phys. Rev. B , vol.80 , pp. 085202
    • Lany, S.1    Zunger, A.2
  • 41
    • 79959918176 scopus 로고    scopus 로고
    • 1364-5021 10.1098/rspa.2010.0518
    • K. P. McKenna and A. L. Shluger, Proc. R. Soc. A 1364-5021 10.1098/rspa.2010.0518 467, 2043 (2011).
    • (2011) Proc. R. Soc. A , vol.467 , pp. 2043
    • McKenna, K.P.1    Shluger, A.L.2
  • 42
    • 78651265758 scopus 로고    scopus 로고
    • 0370-1972 10.1002/pssb.201046274
    • S. Lany, Phys. Status Solidi B 0370-1972 10.1002/pssb.201046274 248, 1052 (2011).
    • (2011) Phys. Status Solidi B , vol.248 , pp. 1052
    • Lany, S.1
  • 43
    • 78651327890 scopus 로고    scopus 로고
    • 0370-1972 10.1002/pssb.201046327
    • W. R. L. Lambrecht, Phys. Status Solidi B 0370-1972 10.1002/pssb. 201046327 248, 1547 (2011).
    • (2011) Phys. Status Solidi B , vol.248 , pp. 1547
    • Lambrecht, W.R.L.1
  • 44
  • 46
    • 77955742376 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.81.205209
    • S. Lany and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81. 205209 81, 205209 (2010).
    • (2010) Phys. Rev. B , vol.81 , pp. 205209
    • Lany, S.1    Zunger, A.2
  • 47
    • 70350595920 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.80.115217
    • M. H. Du and S. B. Zhang, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.115217 80, 115217 (2009).
    • (2009) Phys. Rev. B , vol.80 , pp. 115217
    • Du, M.H.1    Zhang, S.B.2
  • 48
    • 33750025316 scopus 로고    scopus 로고
    • Hole localization in Al doped silica: A DFT+U description
    • DOI 10.1063/1.2354468
    • M. Nolan and G. W. Watson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2354468 125, 144701 (2006). (Pubitemid 44570819)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.14 , pp. 144701
    • Nolan, M.1    Watson, G.W.2
  • 57
    • 34347325166 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.75.195212
    • N. A. Deskins and M. Dupuis, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.195212 75, 195212 (2007).
    • (2007) Phys. Rev. B , vol.75 , pp. 195212
    • Deskins, N.A.1    Dupuis, M.2
  • 59
    • 77954925936 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.81.092403
    • A. Droghetti, C. D. Pemmaraju, and S. Sanvito, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.092403 81, 092403 (2010).
    • (2010) Phys. Rev. B , vol.81 , pp. 092403
    • Droghetti, A.1    Pemmaraju, C.D.2    Sanvito, S.3
  • 60
  • 61
    • 77954708193 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.80.233102
    • B. J. Morgan and G. W. Watson, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.233102 80, 233102 (2009).
    • (2009) Phys. Rev. B , vol.80 , pp. 233102
    • Morgan, B.J.1    Watson, G.W.2
  • 63
  • 64
  • 67
    • 79952820842 scopus 로고    scopus 로고
    • 1932-7447 10.1021/jp111209a
    • S. Chrétien and H. Metiu, J. Phys. Chem. C 1932-7447 10.1021/jp111209a 115, 4696 (2011).
    • (2011) J. Phys. Chem. C , vol.115 , pp. 4696
    • Chrétien, S.1    Metiu, H.2
  • 70
    • 27744460065 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.49.14251
    • G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.49.14251 49, 14251 (1994).
    • (1994) Phys. Rev. B , vol.49 , pp. 14251
    • Kresse, G.1    Hafner, J.2
  • 71
    • 2442537377 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.54.11169
    • G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.54.11169 54, 11169 (1996).
    • (1996) Phys. Rev. B , vol.54 , pp. 11169
    • Kresse, G.1    Furthmüller, J.2
  • 72
    • 25744460922 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.50.17953
    • P. E. Blöchl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
    • (1994) Phys. Rev. B , vol.50 , pp. 17953
    • Blöchl, P.E.1
  • 73
    • 0011236321 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.59.1758
    • G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.1758 59, 1758 (1999).
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 74
    • 33744691386 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.45.566.
    • D. Ceperley and B. J. Alder, Phys. Rev Lett PRLTAO 0031-9007 10.1103/PhysRevLett.45.566. 45, 566 (1980).
    • (1980) Phys. Rev Lett , vol.45 , pp. 566
    • Ceperley, D.1    Alder, B.J.2
  • 75
    • 33645898818 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.45.13244
    • J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.45.13244 45, 13244 (1992).
    • (1992) Phys. Rev. B , vol.45 , pp. 13244
    • Perdew, J.P.1    Wang, Y.2
  • 81
    • 0000344162 scopus 로고
    • JSSCBI 0022-4596 10.1016/0022-4596(92)90184-W
    • T. P. Feist and P. K. Davies, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(92)90184-W 101, 275 (1992).
    • (1992) J. Solid State Chem. , vol.101 , pp. 275
    • Feist, T.P.1    Davies, P.K.2


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