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Volumn 84, Issue 23, 2011, Pages

Ab initio calculation of d-d excitations in quasi-one-dimensional Cu d9 correlated materials

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EID: 84855363612     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.84.235125     Document Type: Article
Times cited : (38)

References (93)
  • 1
    • 33644957979 scopus 로고
    • PPSOAU 0370-1328 10.1088/0959-5309/49/4S/307
    • J. H. de Boer and J. W. Verwey, Proc. Phys. Soc. London PPSOAU 0370-1328 10.1088/0959-5309/49/4S/307 49, 59 (1937);
    • (1937) Proc. Phys. Soc. London , vol.49 , pp. 59
    • De Boer, J.H.1    Verwey, J.W.2
  • 2
    • 0012368578 scopus 로고
    • PPSOAU 0370-1328 10.1088/0959-5309/49/4S/308
    • N. F. Mott and R. Peierls, Proc. Phys. Soc. London PPSOAU 0370-1328 10.1088/0959-5309/49/4S/308 49, 72 (1937).
    • (1937) Proc. Phys. Soc. London , vol.49 , pp. 72
    • Mott, N.F.1    Peierls, R.2
  • 3
    • 4243830674 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.44.9656
    • H. Eskes and G. A. Sawatzky, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.44.9656 44, 9656 (1991).
    • (1991) Phys. Rev. B , vol.44 , pp. 9656
    • Eskes, H.1    Sawatzky, G.A.2
  • 4
    • 16444366433 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.43.2968
    • Y. Ohta, T. Tohyama, and S. Maekawa, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.43.2968 43, 2968 (1991).
    • (1991) Phys. Rev. B , vol.43 , pp. 2968
    • Ohta, Y.1    Tohyama, T.2    Maekawa, S.3
  • 6
    • 54449086993 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.78.165107
    • L. Hozoi, M. S. Laad, and P. Fulde, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78.165107 78, 165107 (2008);
    • (2008) Phys. Rev. B , vol.78 , pp. 165107
    • Hozoi, L.1    Laad, M.S.2    Fulde, P.3
  • 7
    • 77955380370 scopus 로고    scopus 로고
    • 1098-0121 10.1103/PhysRevB.81.159904
    • L. Hozoi, M. S. Laad, and P. Fulde, Phys. Rev. B 1098-0121 10.1103/PhysRevB.81.159904 81, 159904 (2010).
    • (2010) Phys. Rev. B , vol.81 , pp. 159904
    • Hozoi, L.1    Laad, M.S.2    Fulde, P.3
  • 9
    • 36149024282 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.114.1507
    • R. Newman and R. M. Chrenko, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.114.1507 114, 1507 (1959);
    • (1959) Phys. Rev. , vol.114 , pp. 1507
    • Newman, R.1    Chrenko, R.M.2
  • 10
    • 36149028277 scopus 로고
    • 0031-899X 10.1103/PhysRev.116.281
    • G.W. Pratt Jr. and R. Coelho, Phys. Rev. 0031-899X 10.1103/PhysRev.116. 281 116, 281 (1959).
    • (1959) Phys. Rev. , vol.116 , pp. 281
    • Jr., G.W.1    Pratt, R.2    Coelho3
  • 14
    • 0001676450 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.62.702
    • C. de Graaf and R. Broer, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.62.702 62, 702 (2000).
    • (2000) Phys. Rev. B , vol.62 , pp. 702
    • De Graaf, C.1    Broer, R.2
  • 15
    • 84855375165 scopus 로고    scopus 로고
    • crystal 2000, University of Torino, Italy.
    • crystal 2000, University of Torino, Italy.
  • 26
    • 84855387025 scopus 로고    scopus 로고
    • molpro 2006, Cardiff University, United Kingdom.
    • molpro 2006, Cardiff University, United Kingdom.
  • 27
    • 79961107062 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.83.205119
    • A. Stoyanova, L. Hozoi, P. Fulde, and H. Stoll, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.205119 83, 205119 (2011);
    • (2011) Phys. Rev. B , vol.83 , pp. 205119
    • Stoyanova, A.1    Hozoi, L.2    Fulde, P.3    Stoll, H.4
  • 31
    • 84855375166 scopus 로고    scopus 로고
    • crystal-molpro interface, Max-Planck-Institut für Physik komplexer Systeme, Dresden, Germany.
    • crystal-molpro interface, Max-Planck-Institut für Physik komplexer Systeme, Dresden, Germany.
  • 33
    • 0001588158 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.76.3212
    • N. Motoyama, H. Eisaki, and S. Uchida, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.76.3212 76, 3212 (1996).
    • (1996) Phys. Rev. Lett. , vol.76 , pp. 3212
    • Motoyama, N.1    Eisaki, H.2    Uchida, S.3
  • 34
    • 0000512254 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.55.R3358
    • J. Lorenzana and R. Eder, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.55.R3358 55, 3358 (1997).
    • (1997) Phys. Rev. B , vol.55 , pp. 3358
    • Lorenzana, J.1    Eder, R.2
  • 35
    • 84998569104 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.63.014404
    • C. de Graaf and F. Illas, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.63.014404 63, 014404 (2000).
    • (2000) Phys. Rev. B , vol.63 , pp. 014404
    • De Graaf, C.1    Illas, F.2
  • 41
    • 84855379349 scopus 로고    scopus 로고
    • The Davidson term corrects for the lack of quadruple and higher excitations in the MRCI expansion, see, e.g., Ref..
    • The Davidson term corrects for the lack of quadruple and higher excitations in the MRCI expansion, see, e.g., Ref..
  • 42
    • 84855379348 scopus 로고    scopus 로고
    • For the description of point-charge embedding techniques, see, e.g., Refs. and references therein. Hartree-Fock embeddings are also used for weakly correlated materials by Shukla For the construction of DFT embeddings, we refer to Refs.. The use of DFT embedding techniques for wave function cluster calculations in correlated 3d-metal oxides is rather scarce. Frozen DFT embeddings can easily be constructed with our present computational scheme too
    • For the description of point-charge embedding techniques, see, e.g., Refs. and references therein. Hartree-Fock embeddings are also used for weakly correlated materials by Shukla For the construction of DFT embeddings, we refer to Refs.. The use of DFT embedding techniques for wave function cluster calculations in correlated 3 d -metal oxides is rather scarce. Frozen DFT embeddings can easily be constructed with our present computational scheme too.
  • 43
    • 33846900525 scopus 로고
    • EPJAFV 1434-6001 10.1007/BF01341708
    • H. A. Bethe, Z. Phys. EPJAFV 1434-6001 10.1007/BF01341708 71, 205 (1931).
    • (1931) Z. Phys. , vol.71 , pp. 205
    • Bethe, H.A.1
  • 44
    • 33645892368 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.128.2131
    • J. des Cloizeaux and J. J. Pearson, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.128.2131 128, 2131 (1962).
    • (1962) Phys. Rev. , vol.128 , pp. 2131
    • Des Cloizeaux, J.1    Pearson, J.J.2
  • 45
    • 33744595576 scopus 로고
    • PYLAAG 0375-9601 10.1016/0375-9601(81)90335-2
    • L. D. Fadeev and L. A. Takhtajan, Phys. Lett. A PYLAAG 0375-9601 10.1016/0375-9601(81)90335-2 85, 375 (1981).
    • (1981) Phys. Lett. A , vol.85 , pp. 375
    • Fadeev, L.D.1    Takhtajan, L.A.2
  • 47
    • 0000430375 scopus 로고
    • UFNAAG 0042-1294 10.3367/UFNr.0136.198204c.0621
    • K. I. Kugel and D. I. Khomskii, Usp. Fiz. Nauk UFNAAG 0042-1294 10.3367/UFNr.0136.198204c.0621 136, 621 (1982)
    • (1982) Usp. Fiz. Nauk , vol.136 , pp. 621
    • Kugel, K.I.1    Khomskii, D.I.2
  • 48
    • 84913417125 scopus 로고
    • [SOPUAP 0038-5670 10.1070/PU1982v025n04ABEH004537
    • K. I. Kugel and D. I. Khomskii, [Sov. Phys. Usp. SOPUAP 0038-5670 10.1070/PU1982v025n04ABEH004537 25, 231 (1982)].
    • (1982) Sov. Phys. Usp. , vol.25 , pp. 231
    • Kugel, K.I.1    Khomskii, D.I.2
  • 55
    • 1542792942 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.70.3651
    • M. Hase, I. Terasaki, and K. Uchinokura, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.70.3651 70, 3651 (1993).
    • (1993) Phys. Rev. Lett. , vol.70 , pp. 3651
    • Hase, M.1    Terasaki, I.2    Uchinokura, K.3
  • 61
    • 41149137639 scopus 로고    scopus 로고
    • Transition metal oxides: Multiferroics go high-T(C)
    • DOI 10.1038/nmat2143, PII NMAT2143
    • M. Mostovoy, Nat. Mater. 1476-1122 10.1038/nmat2143 7, 269 (2008). (Pubitemid 351430886)
    • (2008) Nature Materials , vol.7 , Issue.4 , pp. 269-270
    • Mostovoy, M.1
  • 63
    • 56449095467 scopus 로고    scopus 로고
    • JCOMEL 0953-8984 10.1088/0953-8984/20/43/434217
    • J. van den Brink and D. Khomskii, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/43/434217 20, 434217 (2008).
    • (2008) J. Phys. Condens. Matter , vol.20 , pp. 434217
    • Van Den Brink, J.1    Khomskii, D.2
  • 64
    • 0020087866 scopus 로고
    • PHOTOELECTROCHEMICAL DETERMINATION OF THE POSITION OF THE CONDUCTION AND VALENCE BAND EDGES OF p-TYPE CuO.
    • DOI 10.1063/1.330567
    • F. P. Kottyberg and F. A. Benko, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.330567 53, 1173 (1982). (Pubitemid 12476853)
    • (1982) Journal of Applied Physics , vol.53 , Issue.2 , pp. 1173-1177
    • Koffyberg, F.P.1    Benko, F.A.2
  • 69
    • 84855379351 scopus 로고    scopus 로고
    • The NN AF J is approximately 70 meV in CuO, see Refs. and.
    • The NN AF J is approximately 70 meV in CuO, see Refs. and.
  • 70
    • 35949007570 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.45.5744
    • E. Dagotto, J. Riera, and D. Scalapino, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.45.5744 45, 5744 (1992);
    • (1992) Phys. Rev. B , vol.45 , pp. 5744
    • Dagotto, E.1    Riera, J.2    Scalapino, D.3
  • 79
    • 84855381819 scopus 로고    scopus 로고
    • in edited by K. H. J. Buschow, R. W. Cahn, M. C. Flemings, B. Ilschner, E. J. Kramer, S. Mahajan, and P. Veyssiere (Elsevier, Oxford
    • A. Sadoc, C. de Graaf, and R. Broer, in Encyclopedia of Materials: Science and Technology, edited by, K. H. J. Buschow, R. W. Cahn, M. C. Flemings, B. Ilschner, E. J. Kramer, S. Mahajan, and, P. Veyssiere, (Elsevier, Oxford, 2008), pp. 1-6.
    • (2008) Encyclopedia of Materials: Science and Technology , pp. 1-6
    • Sadoc, A.1    De Graaf, C.2    Broer, R.3
  • 81
    • 70449130565 scopus 로고    scopus 로고
    • SUSCAS 0039-6028 10.1016/j.susc.2009.08.020
    • C. Müller and K. Hermansson, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2009.08.020 603, 3329 (2009).
    • (2009) Surf. Sci. , vol.603 , pp. 3329
    • Müller, C.1    Hermansson, K.2
  • 82
    • 33645580725 scopus 로고    scopus 로고
    • The method of increments - A wavefunction-based ab initio correlation method for solids
    • DOI 10.1016/j.physrep.2006.01.003, PII S0370157306000330
    • B. Paulus, Phys. Rep. PRPLCM 0370-1573 10.1016/j.physrep.2006.01.003 428, 1 (2006). (Pubitemid 43510106)
    • (2006) Physics Reports , vol.428 , Issue.1 , pp. 1-52
    • Paulus, B.1
  • 83
    • 34447576443 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.76.045107
    • O. Danyliv, L. Kantorovich, and F. Corá, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.045107 76, 045107 (2007).
    • (2007) Phys. Rev. B , vol.76 , pp. 045107
    • Danyliv, O.1    Kantorovich, L.2    Corá, F.3
  • 84
    • 0000632256 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.57.1471
    • A. Shukla, M. Dolg, P. Fulde, and H. Stoll, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.57.1471 57, 1471 (1998).
    • (1998) Phys. Rev. B , vol.57 , pp. 1471
    • Shukla, A.1    Dolg, M.2    Fulde, P.3    Stoll, H.4
  • 85
    • 79955460609 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.3577516
    • P. Huang, M. Pavone, and E. A. Carter, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3577516 134, 154110 (2011).
    • (2011) J. Chem. Phys. , vol.134 , pp. 154110
    • Huang, P.1    Pavone, M.2    Carter, E.A.3
  • 91
    • 77955679661 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.3460594
    • Y. G. Khait and M. R. Hoffmann, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3460594 133, 044107 (2010).
    • (2010) J. Chem. Phys. , vol.133 , pp. 044107
    • Khait, Y.G.1    Hoffmann, M.R.2


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