메뉴 건너뛰기




Volumn 76, Issue 6, 2007, Pages

Density functional study of multiferroic Bi2 NiMn O6

Author keywords

[No Author keywords available]

Indexed keywords


EID: 34547842268     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.76.064412     Document Type: Article
Times cited : (42)

References (31)
  • 4
    • 12344316759 scopus 로고    scopus 로고
    • JCOMEL 0953-8984 10.1088/0953-8984/17/2/L06
    • Ch. Binek and B. Doudin, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/17/2/L06 17, L39 (2005).
    • (2005) J. Phys.: Condens. Matter , vol.17 , pp. 39
    • Binek, Ch.1    Doudin, B.2
  • 5
    • 33846340490 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.97.267602
    • Craig J. Fennie and Karin M. Rabe, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.267602 97, 267602 (2006).
    • (2006) Phys. Rev. Lett. , vol.97 , pp. 267602
    • Fennie, C.J.1    Rabe, K.M.2
  • 6
    • 0034229229 scopus 로고    scopus 로고
    • JPCBFK 1089-5647 10.1021/jp000114x
    • Nicola A. Hill, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp000114x 104, 6694 (2000).
    • (2000) J. Phys. Chem. B , vol.104 , pp. 6694
    • Nicola, A.1    Hill2
  • 8
    • 0035195848 scopus 로고    scopus 로고
    • CMATEX 0897-4756 10.1021/cm010090m
    • Ram Seshadri and Nicola Hill, Chem. Mater. CMATEX 0897-4756 10.1021/cm010090m 13, 2892 (2001).
    • (2001) Chem. Mater. , vol.13 , pp. 2892
    • Seshadri, R.1    Hill, N.2
  • 10
    • 0027115880 scopus 로고
    • Spaldin's picture is that the transition metal is ionized into a formally d0 state which obviously cannot be magnetic and then the O 2p electrons form covalent bonds with the empty d states. Formal valencies are extremely predictive, yet are often unrelated to the actual charge distribution in a crystal. We therefore prefer our picture which is that the TM d and O 2p states are nearly degenerate (so no ionization) and a large Hamiltonian matrix element splits them into bonding and antibonding states. The reason they are not magnetic is essentially the same as the reason that the molecular bonds in H2 are not. A similar point of view is expressed by NATUAS 0028-0836 10.1038/358136a0
    • Spaldin's picture is that the transition metal is ionized into a formally d0 state which obviously cannot be magnetic and then the O 2p electrons form covalent bonds with the empty d states. Formal valencies are extremely predictive, yet are often unrelated to the actual charge distribution in a crystal. We therefore prefer our picture which is that the TM d and O 2p states are nearly degenerate (so no ionization) and a large Hamiltonian matrix element splits them into bonding and antibonding states. The reason they are not magnetic is essentially the same as the reason that the molecular bonds in H2 are not. A similar point of view is expressed by R. E. Cohen, Nature (London) NATUAS 0028-0836 10.1038/358136a0 358, 136 (1992).
    • (1992) Nature (London) , vol.358 , pp. 136
    • Cohen, R.E.1
  • 11
    • 33747874266 scopus 로고    scopus 로고
    • Several polarization mechanisms are discussed by JMMMDC 0304-8853 10.1016/j.jmmm.2006.01.238
    • Several polarization mechanisms are discussed by D. I. Khomskii, J. Magn. Magn. Mater. JMMMDC 0304-8853 10.1016/j.jmmm.2006.01.238 306, 1 (2006).
    • (2006) J. Magn. Magn. Mater. , vol.306 , pp. 1
    • Khomskii, D.I.1
  • 15
    • 29644437478 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.72.100103
    • Craig J. Fennie and Karin M. Rabe, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.100103 72, 100103 (R) (2005).
    • (2005) Phys. Rev. B , vol.72 , pp. 100103
    • Fennie, C.J.1    Rabe, K.M.2
  • 19
    • 3543103556 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.47.1651
    • R. D. King-Smith and David Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.1651 47, 1651 (1993).
    • (1993) Phys. Rev. B , vol.47 , pp. 1651
    • King-Smith, R.D.1    Vanderbilt, D.2
  • 26
    • 25744460922 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.50.17953
    • P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
    • (1994) Phys. Rev. B , vol.50 , pp. 17953
    • Blöchl, P.E.1
  • 27
    • 2442537377 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
    • G. Kresse and J. Furthmuller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
    • (1996) Phys. Rev. B , vol.54 , pp. 11169
    • Kresse, G.1    Furthmuller, J.2
  • 28
    • 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
  • 29
    • 19744382651 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.93.177201
    • Priya Mahadevan, Alex Zunger, and D. D. Sarma, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.177201 93, 177201 (2004).
    • (2004) Phys. Rev. Lett. , vol.93 , pp. 177201
    • Mahadevan, P.1    Zunger, A.2    Sarma, D.D.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.