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Volumn 84, Issue 11, 2011, Pages

Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods

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EID: 80053596842     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.84.115114     Document Type: Article
Times cited : (92)

References (87)
  • 1
    • 36149009858 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.115.2
    • P. W. Anderson, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.115.2 115, 2 (1959).
    • (1959) Phys. Rev. , vol.115 , pp. 2
    • Anderson, P.W.1
  • 2
    • 0001679149 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.58.15496
    • I. V. Solovyev and K. Terakura, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.58.15496 58, 15496 (1998).
    • (1998) Phys. Rev. B , vol.58 , pp. 15496
    • Solovyev, I.V.1    Terakura, K.2
  • 3
    • 33846371221 scopus 로고    scopus 로고
    • Calculation of magnetic exchange interactions in mott-Hubbard systems
    • DOI 10.1103/PhysRevLett.97.266403
    • X. Wan, Q. Yin, and S. Y. Savrasov, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.266403 97, 266403 (2006). (Pubitemid 46135053)
    • (2006) Physical Review Letters , vol.97 , Issue.26 , pp. 266403
    • Wan, X.1    Yin, Q.2    Savrasov, S.Y.3
  • 4
    • 47249114363 scopus 로고    scopus 로고
    • JCOMEL 0953-8984 10.1088/0953-8984/20/29/295214
    • T. Kotani and M. van Shilfgaarde, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/29/295214 20, 295214 (2008).
    • (2008) J. Phys. Condens. Matter , vol.20 , pp. 295214
    • Kotani, T.1    Van Shilfgaarde, M.2
  • 8
    • 1642360568 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.69.075413
    • A. Rohrbach, J. Hafner, and G. Kresse, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.69.075413 69, 075413 (2004).
    • (2004) Phys. Rev. B , vol.69 , pp. 075413
    • Rohrbach, A.1    Hafner, J.2    Kresse, G.3
  • 11
    • 33846381365 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.75.035404
    • V. Bayer, C. Franchini, and R. Podloucky, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.035404 75, 035404 (2007).
    • (2007) Phys. Rev. B , vol.75 , pp. 035404
    • Bayer, V.1    Franchini, C.2    Podloucky, R.3
  • 12
    • 11744384724 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.74.3221
    • F. Aryasetiawan and O. Gunnarsson, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.74.3221 74, 3221 (1995).
    • (1995) Phys. Rev. Lett. , vol.74 , pp. 3221
    • Aryasetiawan, F.1    Gunnarsson, O.2
  • 14
    • 0347581921 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.65.1148
    • A. Svane and O. Gunnarsson, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.65.1148 65, 1148 (1990).
    • (1990) Phys. Rev. Lett. , vol.65 , pp. 1148
    • Svane, A.1    Gunnarsson, O.2
  • 15
    • 25044453520 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.47.4029
    • Z. Szotek, W. M. Temmerman, and H. Winter, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.47.4029 47, 4029 (1993).
    • (1993) Phys. Rev. B , vol.47 , pp. 4029
    • Szotek, Z.1    Temmerman, W.M.2    Winter, H.3
  • 21
    • 0000511775 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.61.5194
    • Th. Bredow and A. R. Gerson, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.61.5194 61, 5194 (2000).
    • (2000) Phys. Rev. B , vol.61 , pp. 5194
    • Bredow, Th.1    Gerson, A.R.2
  • 23
    • 0037089171 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.65.155102
    • I. P. R. Moreira, F. Illas, and R. L. Martin, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.65.155102 65, 155102 (2002).
    • (2002) Phys. Rev. B , vol.65 , pp. 155102
    • Moreira, I.P.R.1    Illas, F.2    Martin, R.L.3
  • 24
    • 42749102599 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.69.155107
    • X.-B. Feng, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.69.155107 69, 155107 (2004);
    • (2004) Phys. Rev. B , vol.69 , pp. 155107
    • Feng, X.-B.1
  • 25
    • 1442337342 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.69.035114
    • X.-B. Feng and N. M. Harrison, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.69.035114 69, 035114 (2004).
    • (2004) Phys. Rev. B , vol.69 , pp. 035114
    • Feng, X.-B.1    Harrison, N.M.2
  • 27
    • 70349977095 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.80.094527
    • Xing-Qiu Chen, C. L. Fu, C. Franchini, and R. Podloucky, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.094527 80, 094527 (2009).
    • (2009) Phys. Rev. B , vol.80 , pp. 094527
    • Chen, X.1    Fu, C.L.2    Franchini, C.3    Podloucky, R.4
  • 29
    • 0030621135 scopus 로고    scopus 로고
    • Magnetic collapse in transition metal oxides at high pressure: Implications for the earth
    • DOI 10.1126/science.275.5300.654
    • R. Cohen, I. Mazin, and I. G. Isaak, Science SCIEAS 0036-8075 10.1126/science.275.5300.654 275, 654 (1997). (Pubitemid 27061330)
    • (1997) Science , vol.275 , Issue.5300 , pp. 654-657
    • Cohen, R.E.1    Mazin, I.I.2    Isaak, D.G.3
  • 30
    • 34547278853 scopus 로고    scopus 로고
    • Metal-ligand interplay in strongly correlated oxides: A parametrized phase diagram for pressure-induced spin transitions
    • DOI 10.1103/PhysRevLett.98.196404
    • A. Mattila, J.-P. Rueff, J. Badro, G. Vankó, and A. Shukla, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.98.196404 98, 196404 (2007). (Pubitemid 47139479)
    • (2007) Physical Review Letters , vol.98 , Issue.19 , pp. 196404
    • Mattila, A.1    Rueff, J.-P.2    Badro, J.3    Vanko, G.4    Shukla, A.5
  • 33
    • 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. Scuseria, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2204597 124, 219906 (2006); (Pubitemid 43877849)
    • (2006) Journal of Chemical Physics , vol.124 , Issue.21 , pp. 219906
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 36
    • 20544463457 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.41.7892
    • D. Vanderbilt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.41.7892 41, R7892 (1990).
    • (1990) Phys. Rev. B , vol.41 , pp. 7892
    • Vanderbilt, D.1
  • 37
    • 4243943295 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 41
    • 70350073874 scopus 로고    scopus 로고
    • See the review of the method and of recent results in, EPJBFY 1434-6028 10.1140/epjb/e2009-00313-2
    • See the review of the method and of recent results in A. Filippetti and V. Fiorentini, Eur. Phys. J. B EPJBFY 1434-6028 10.1140/epjb/e2009-00313-2 71, 139 (2009).
    • (2009) Eur. Phys. J. B , vol.71 , pp. 139
    • Filippetti, A.1    Fiorentini, V.2
  • 42
    • 34250817103 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.464304
    • A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464304 98, 1372 (1993).
    • (1993) J. Chem. Phys. , vol.98 , pp. 1372
    • Becke, A.D.1
  • 43
    • 70350073874 scopus 로고    scopus 로고
    • EPJBFY 1434-6028 10.1140/epjb/e2009-00313-2
    • A. Filippetti and V. Fiorentini, Eur. Phys. J. B EPJBFY 1434-6028 10.1140/epjb/e2009-00313-2 71, 139 (2009).
    • (2009) Eur. Phys. J. B , vol.71 , pp. 139
    • Filippetti, A.1    Fiorentini, V.2
  • 45
    • 35949007146 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.48.13115
    • G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.48.13115 48, 13115 (1993);
    • (1993) Phys. Rev. B , vol.48 , pp. 13115
    • Kresse, G.1    Hafner, J.2
  • 46
    • 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. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996). (Pubitemid 126412269)
    • (1996) Computational Materials Science , vol.6 , Issue.1 , pp. 15-50
    • Kresse, G.1    Furthmuller, J.2
  • 47
    • 0037882103 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.67.125109
    • A. Filippetti and N. A. Spaldin, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.67.125109 67, 125109 (2003);
    • (2003) Phys. Rev. B , vol.67 , pp. 125109
    • Filippetti, A.1    Spaldin, N.A.2
  • 48
    • 0041837569 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.68.045111
    • A. Filippetti and N. A. Spaldin, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.68.045111 68, 045111 (2003).
    • (2003) Phys. Rev. B , vol.68 , pp. 045111
    • Filippetti, A.1    Spaldin, N.A.2
  • 50
    • 33845518500 scopus 로고    scopus 로고
    • Influence of the exchange screening parameter on the performance of screened hybrid functionals
    • DOI 10.1063/1.2404663
    • Aliaksandr V. Krukau, Oleg A. Vydrov, Artur F. Izmaylov, and Gustavo E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2404663 125, 224106 (2006). (Pubitemid 44927407)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.22 , pp. 224106
    • Krukau, A.V.1    Vydrov, O.A.2    Izmaylov, A.F.3    Scuseria, G.E.4
  • 51
    • 0000284436 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.478401
    • M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478401 110, 5029 (1999);
    • (1999) J. Chem. Phys. , vol.110 , pp. 5029
    • Ernzerhof, M.1    Scuseria, G.E.2
  • 52
    • 0001475454 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.478522
    • C. Adamo and V. Barone, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478522 110, 6158 (1999).
    • (1999) J. Chem. Phys. , vol.110 , pp. 6158
    • Adamo, C.1    Barone, V.2
  • 53
    • 43049085214 scopus 로고    scopus 로고
    • Hybrid functionals applied to extended systems
    • DOI 10.1088/0953-8984/20/6/064201, PII S0953898408638928
    • M. Marsman, J. Paier, A. Stroppa, and G. Kresse, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/6/064201 20, 064201 (2008). (Pubitemid 351622636)
    • (2008) Journal of Physics Condensed Matter , vol.20 , Issue.6 , pp. 064201
    • Marsman, M.1    Paier, J.2    Stroppa, A.3    Kresse, G.4
  • 56
    • 67649371195 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.102.256402
    • C. Franchini, G. Kresse, and R. Podloucky, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.256402 102, 256402 (2009);
    • (2009) Phys. Rev. Lett. , vol.102 , pp. 256402
    • Franchini, C.1    Kresse, G.2    Podloucky, R.3
  • 58
    • 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
  • 59
    • 79957476861 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.83.085201
    • A. Stroppa, G. Kresse, and A. Continenza, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.085201 83, 085201 (2011).
    • (2011) Phys. Rev. B , vol.83 , pp. 085201
    • Stroppa, A.1    Kresse, G.2    Continenza, A.3
  • 62
    • 36149027186 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.71.809
    • F. Birch, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.71.809 71, 809 (1947).
    • (1947) Phys. Rev. , vol.71 , pp. 809
    • Birch, F.1
  • 63
    • 0000730114 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.6.3447
    • M. T. Hutchings and E. J. Samuelsen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.6.3447 6, 3447 (1972).
    • (1972) Phys. Rev. B , vol.6 , pp. 3447
    • Hutchings, M.T.1    Samuelsen, E.J.2
  • 66
    • 0000640093 scopus 로고
    • JGREA2 0148-0227 10.1029/JB092iB11p11433
    • R. Jeanloz and A. Rudy, J. Geophys. Res. JGREA2 0148-0227 10.1029/JB092iB11p11433 92, 11433 (1987).
    • (1987) J. Geophys. Res. , vol.92 , pp. 11433
    • Jeanloz, R.1    Rudy, A.2
  • 72
    • 0542442371 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.100.564
    • J. B. Goodenough, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.100.564 100, 564 (1955);
    • (1955) Phys. Rev. , vol.100 , pp. 564
    • Goodenough, J.B.1
  • 73
    • 4244155852 scopus 로고
    • JPCSAW 0022-3697 10.1016/0022-3697(59)90061-7
    • J. Kanamori, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(59) 90061-7 10, 87 (1959).
    • (1959) J. Phys. Chem. Solids , vol.10 , pp. 87
    • Kanamori, J.1
  • 75
    • 0000036790 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.59.2360
    • G. Vignale and M. Rasolt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.59.2360 59, 2360 (1987);
    • (1987) Phys. Rev. Lett. , vol.59 , pp. 2360
    • Vignale, G.1    Rasolt, M.2
  • 76
    • 0000487710 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.37.10685
    • G. Vignale and M. Rasolt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.37.10685 37, 10685 (1988);
    • (1988) Phys. Rev. B , vol.37 , pp. 10685
    • Vignale, G.1    Rasolt, M.2
  • 77
    • 4243605217 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.65.1498
    • M. Rasolt and G. Vignale, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.65.1498 65, 1498 (1990).
    • (1990) Phys. Rev. Lett. , vol.65 , pp. 1498
    • Rasolt, M.1    Vignale, G.2
  • 78
    • 4243597570 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.81.2570
    • S. Y. Savrasov, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.81. 2570 81, 2570 (1998).
    • (1998) Phys. Rev. Lett. , vol.81 , pp. 2570
    • Savrasov, S.Y.1
  • 79
    • 0000204792 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.62.3006
    • K. Karlsson and F. Aryasetiawan, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.62.3006 62, 3006 (2000).
    • (2000) Phys. Rev. B , vol.62 , pp. 3006
    • Karlsson, K.1    Aryasetiawan, F.2
  • 80
    • 0015375976 scopus 로고
    • SSCOA4 0038-1098 10.1016/0038-1098(72)90255-4
    • M. Kohgi, Y. Ishikawa, and Y. Endoh, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(72)90255-4 11, 391 (1972);
    • (1972) Solid State Commun. , vol.11 , pp. 391
    • Kohgi, M.1    Ishikawa, Y.2    Endoh, Y.3
  • 81
    • 0000603748 scopus 로고
    • JPCSAW 0022-3697 10.1016/S0022-3697(74)80037-5
    • G. Pepy, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/S0022-3697(74) 80037-5 35, 433 (1974).
    • (1974) J. Phys. Chem. Solids , vol.35 , pp. 433
    • Pepy, G.1
  • 82
    • 0000570108 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.139.A1313
    • M. E. Lines and E. D. Jones, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.139.A1313 139, A1313 (1965).
    • (1965) Phys. Rev. , vol.139 , pp. 1313
    • Lines, M.E.1    Jones, E.D.2
  • 83
    • 0000914990 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.7.5000
    • R. Shanker and R. A. Singh, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.7.5000 7, 5000 (1973).
    • (1973) Phys. Rev. B , vol.7 , pp. 5000
    • Shanker, R.1    Singh, R.A.2
  • 85
    • 36149016904 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.110.1333
    • W. L. Roth, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.110.1333 110, 1333 (1958).
    • (1958) Phys. Rev. , vol.110 , pp. 1333
    • Roth, W.L.1
  • 86
    • 36149020868 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.83.333
    • C. G. Shull, W. A. Strauser, and E. O. Wollan, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.83.333 83, 333 (1951).
    • (1951) Phys. Rev. , vol.83 , pp. 333
    • Shull, C.G.1    Strauser, W.A.2    Wollan, E.O.3
  • 87
    • 80053615825 scopus 로고    scopus 로고
    • A proper comparison with our data cannot be drawn as the employed Heisenberg Hamiltonian and the J's are not reported.
    • A proper comparison with our data cannot be drawn as the employed Heisenberg Hamiltonian and the J 's are not reported.


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