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Volumn 90, Issue 3, 2014, Pages

Efficacy of the DFT + U formalism for modeling hole polarons in perovskite oxides efficacy of the DFT + U formalism for ⋯ Erhart, Klein, Åberg, and Sadigh

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EID: 84904654677     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.90.035204     Document Type: Article
Times cited : (102)

References (56)
  • 1
    • 33846114672 scopus 로고    scopus 로고
    • - bound small polarons in oxide materials
    • DOI 10.1088/0953-8984/18/43/R01, PII S0953898406885887, R01
    • O. F. Schirmer, J. Phys.: Condens. Matter 18, R667 (2006). JCOMEL 0953-8984 10.1088/0953-8984/18/43/R01 (Pubitemid 46069391)
    • (2006) Journal of Physics Condensed Matter , vol.18 , Issue.43
    • Schirmer, O.F.1
  • 4
    • 0000981447 scopus 로고
    • APNYA6 0003-4916 10.1016/0003-4916(59)90002-8
    • T. Holstein, Ann. Phys. 8, 325 (1959). APNYA6 0003-4916 10.1016/0003-4916(59)90002-8
    • (1959) Ann. Phys. , vol.8 , pp. 325
    • Holstein, T.1
  • 6
    • 1042301704 scopus 로고
    • JPSOAW 0022-3719 10.1088/0022-3719/9/18/013
    • H. Ihrig, J. Phys. C: Solid State Phys. 9, 3469 (1976). JPSOAW 0022-3719 10.1088/0022-3719/9/18/013
    • (1976) J. Phys. C: Solid State Phys. , vol.9 , pp. 3469
    • Ihrig, H.1
  • 7
    • 56449095467 scopus 로고    scopus 로고
    • JCOMEL 0953-8984 10.1088/0953-8984/20/43/434217
    • J. v. d. Brink and D. I. Khomskii, J. Phys.: Condens. Matter 20, 434217 (2008). JCOMEL 0953-8984 10.1088/0953-8984/20/43/434217
    • (2008) J. Phys.: Condens. Matter , vol.20 , pp. 434217
    • Brink, J.V.D.1    Khomskii, D.I.2
  • 8
    • 84864567486 scopus 로고    scopus 로고
    • EPJBFY 1434-6028 10.1140/epjb/e2012-30124-1
    • S. Picozzi and A. Stroppa, Eur. Phys. J. B 85, 1 (2012). EPJBFY 1434-6028 10.1140/epjb/e2012-30124-1
    • (2012) Eur. Phys. J. B , vol.85 , pp. 1
    • Picozzi, S.1    Stroppa, A.2
  • 9
    • 0034692213 scopus 로고    scopus 로고
    • IJQCB2 0020-7608 10.1002/1097-461X(2000) 79:6<358::AID-QUA4>3.0. CO;2-2
    • A. Stashans and H. Pinto, Internat. J. Quantum Chem. 79, 358 (2000). IJQCB2 0020-7608 10.1002/1097-461X(2000)79:6<358::AID-QUA4>3.0.CO;2-2
    • (2000) Internat. J. Quantum Chem. , vol.79 , pp. 358
    • Stashans, A.1    Pinto, H.2
  • 10
    • 0036538028 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.65.134304
    • H. Pinto and A. Stashans, Phys. Rev. B 65, 134304 (2002). PRBMDO 0163-1829 10.1103/PhysRevB.65.134304
    • (2002) Phys. Rev. B , vol.65 , pp. 134304
    • Pinto, H.1    Stashans, A.2
  • 11
    • 33644520307 scopus 로고    scopus 로고
    • Dual electron-phonon coupling model for gigantic photoenhancement of the dielectric constant and electronic conductivity in SrTi O3
    • DOI 10.1103/PhysRevB.72.224105
    • Y. Qiu, C. Q. Wu, and K. Nasu, Phys. Rev. B 72, 224105 (2005). PRBMDO 1098-0121 10.1103/PhysRevB.72.224105 (Pubitemid 43292193)
    • (2005) Physical Review B - Condensed Matter and Materials Physics , vol.72 , Issue.22 , pp. 224105
    • Qiu, Y.1    Wu, C.Q.2    Nasu, K.3
  • 12
  • 13
    • 67649371195 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.102.256402
    • C. Franchini, G. Kresse, and R. Podloucky, Phys. Rev. Lett. 102, 256402 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.102.256402
    • (2009) Phys. Rev. Lett. , vol.102 , pp. 256402
    • Franchini, C.1    Kresse, G.2    Podloucky, R.3
  • 16
    • 0037437935 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.67.035108
    • J. L. Gavartin, P. V. Sushko, and A. L. Shluger, Phys. Rev. B 67, 035108 (2003). PRBMDO 0163-1829 10.1103/PhysRevB.67.035108
    • (2003) Phys. Rev. B , vol.67 , pp. 035108
    • Gavartin, J.L.1    Sushko, P.V.2    Shluger, A.L.3
  • 18
    • 26144450583 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
    • J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
    • (1981) Phys. Rev. B , vol.23 , pp. 5048
    • Perdew, J.P.1    Zunger, A.2
  • 21
    • 70349472607 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.80.085202
    • S. Lany and A. Zunger, Phys. Rev. B 80, 085202 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.80.085202
    • (2009) Phys. Rev. B , vol.80 , pp. 085202
    • Lany, S.1    Zunger, A.2
  • 22
    • 80053927087 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.84.121203
    • P. Zawadzki, J. Rossmeisl, and K. W. Jacobsen, Phys. Rev. B 84, 121203 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.84.121203
    • (2011) Phys. Rev. B , vol.84 , pp. 121203
    • Zawadzki, P.1    Rossmeisl, J.2    Jacobsen, K.W.3
  • 24
    • 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-Sanchez, A. J. Cohen, and W. T. Yang, Phys. Rev. Lett. 100, 146401 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.100.146401 (Pubitemid 351514277)
    • (2008) Physical Review Letters , vol.100 , Issue.14 , pp. 146401
    • Mori-Sanchez, P.1    Cohen, A.J.2    Yang, W.3
  • 25
    • 0000109706 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.43.7570
    • V. I. Anisimov and O. Gunnarsson, Phys. Rev. B 43, 7570 (1991). PRBMDO 0163-1829 10.1103/PhysRevB.43.7570
    • (1991) Phys. Rev. B , vol.43 , pp. 7570
    • Anisimov, V.I.1    Gunnarsson, O.2
  • 26
    • 36149013163 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.99.1890
    • W. Känzig, Phys. Rev. 99, 1890 (1955). PHRVAO 0031-899X 10.1103/PhysRev.99.1890
    • (1955) Phys. Rev. , vol.99 , pp. 1890
    • Känzig, W.1
  • 27
    • 33745928157 scopus 로고    scopus 로고
    • Realistic quantitative descriptions of electron transfer reactions: Diabatic free-energy surfaces from first-principles molecular dynamics
    • DOI 10.1103/PhysRevLett.97.028303
    • P. H.-L. Sit, M. Cococcioni, and N. Marzari, Phys. Rev. Lett. 97, 028303 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.97.028303 (Pubitemid 44050343)
    • (2006) Physical Review Letters , vol.97 , Issue.2 , pp. 028303
    • Sit, P.H.-L.1    Cococcioni, M.2    Marzari, N.3
  • 28
    • 25744460922 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.50.17953
    • P. E. Blöchl, Phys. Rev. B 50, 17953 (1994); PRBMDO 0163-1829 10.1103/PhysRevB.50.17953
    • (1994) Phys. Rev. B , vol.50 , pp. 17953
    • Blöchl, P.E.1
  • 29
    • 0011236321 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.59.1758
    • G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). PRBMDO 1098-0121 10.1103/PhysRevB.59.1758
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 30
    • 12844286241 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.47.558
    • G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); PRBMDO 0163-1829 10.1103/PhysRevB.47.558
    • (1993) Phys. Rev. B , vol.47 , pp. 558
    • Kresse, G.1    Hafner, J.2
  • 31
    • 27744460065 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.49.14251
    • G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994); PRBMDO 0163-1829 10.1103/PhysRevB.49.14251
    • (1994) Phys. Rev. B , vol.49 , pp. 14251
    • Kresse, G.1    Hafner, J.2
  • 32
    • 2442537377 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
    • G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996); PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
    • (1996) Phys. Rev. B , vol.54 , pp. 11169
    • Kresse, G.1    Furthmüller, J.2
  • 33
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    • DOI 10.1016/0927-0256(96)00008-0, PII S0927025696000080
    • G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996). CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 (Pubitemid 126412269)
    • (1996) Computational Materials Science , vol.6 , Issue.1 , pp. 15-50
    • Kresse, G.1    Furthmuller, J.2
  • 36
    • 34547139312 scopus 로고    scopus 로고
    • Erratum: Hybrid functionals based on a screened Coulomb potential (Journal of Chemical Physics (2003) 118 (8207))
    • DOI 10.1063/1.2204597
    • J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006). JCPSA6 0021-9606 10.1063/1.2204597 (Pubitemid 43877849)
    • (2006) Journal of Chemical Physics , vol.124 , Issue.21 , pp. 219906
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 37
    • 23344454109 scopus 로고    scopus 로고
    • The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set
    • DOI 10.1063/1.1926272, 234102
    • J. Paier, R. Hirschl, M. Marsman, and G. Kresse, J. Chem. Phys. 122, 234102 (2005); JCPSA6 0021-9606 10.1063/1.1926272 (Pubitemid 41100390)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.23 , pp. 1-13
    • Paier, J.1    Hirschl, R.2    Marsman, M.3    Kresse, G.4
  • 38
    • 53849145025 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.78.104116
    • R. Wahl, D. Vogtenhuber, and G. Kresse, Phys. Rev. B 78, 104116 (2008). PRBMDO 1098-0121 10.1103/PhysRevB.78.104116
    • (2008) Phys. Rev. B , vol.78 , pp. 104116
    • Wahl, R.1    Vogtenhuber, D.2    Kresse, G.3
  • 39
    • 0010884753 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1742723
    • R. A. Marcus, J. Chem. Phys. 24, 966 (1956). JCPSA6 0021-9606 10.1063/1.1742723
    • (1956) J. Chem. Phys. , vol.24 , pp. 966
    • Marcus, R.A.1
  • 41
    • 77954708193 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.80.233102
    • B. J. Morgan and G. W. Watson, Phys. Rev. B 80, 233102 (2009). 10.1103/PhysRevB.80.233102
    • (2009) Phys. Rev. B , vol.80 , pp. 233102
    • Morgan, B.J.1    Watson, G.W.2
  • 44
    • 12044249420 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.67.2339
    • S. B. Zhang and J. E. Northrup, Phys. Rev. Lett. 67, 2339 (1991). PRLTAO 0031-9007 10.1103/PhysRevLett.67.2339
    • (1991) Phys. Rev. Lett. , vol.67 , pp. 2339
    • Zhang, S.B.1    Northrup, J.E.2
  • 47
    • 57749196971 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.78.235104
    • S. Lany and A. Zunger, Phys. Rev. B 78, 235104 (2008). PRBMDO 1098-0121 10.1103/PhysRevB.78.235104
    • (2008) Phys. Rev. B , vol.78 , pp. 235104
    • Lany, S.1    Zunger, A.2
  • 48
    • 84863833798 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.86.045112
    • H.-P. Komsa, T. T. Rantala, and A. Pasquarello, Phys. Rev. B 86, 045112 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.86.045112
    • (2012) Phys. Rev. B , vol.86 , pp. 045112
    • Komsa, H.-P.1    Rantala, T.T.2    Pasquarello, A.3
  • 50
    • 0001671054 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.51.4014
    • G. Makov and M. C. Payne, Phys. Rev. B 51, 4014 (1995). PRBMDO 0163-1829 10.1103/PhysRevB.51.4014
    • (1995) Phys. Rev. B , vol.51 , pp. 4014
    • Makov, G.1    Payne, M.C.2
  • 51
  • 52
    • 84870170475 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.86.195206
    • P. Deák, B. Aradi, and T. Frauenheim, Phys. Rev. B 86, 195206 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.86.195206
    • (2012) Phys. Rev. B , vol.86 , pp. 195206
    • Deák, P.1    Aradi, B.2    Frauenheim, T.3


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