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Volumn 79, Issue 20, 2009, Pages

Hybrid density functional theory applied to magnetite: Crystal structure, charge order, and phonons

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EID: 65649153045     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.205103     Document Type: Article
Times cited : (66)

References (74)
  • 1
    • 0000589785 scopus 로고
    • 10.1038/144327b0
    • E. J. W. Verwey, Nature (London) 144, 327 (1939). 10.1038/144327b0
    • (1939) Nature (London) , vol.144 , pp. 327
    • Verwey, E.J.W.1
  • 2
    • 33846517478 scopus 로고
    • 10.1016/S0031-8914(41)80005-6
    • E. J. W. Verwey and P. W. Haayman, Physica 8, 979 (1941). 10.1016/S0031-8914(41)80005-6
    • (1941) Physica , vol.8 , pp. 979
    • Verwey, E.J.W.1    Haayman, P.W.2
  • 3
    • 36149009858 scopus 로고
    • 10.1103/PhysRev.115.2
    • P. W. Anderson, Phys. Rev. 115, 2 (1959). 10.1103/PhysRev.115.2
    • (1959) Phys. Rev. , vol.115 , pp. 2
    • Anderson, P.W.1
  • 17
    • 14844322843 scopus 로고    scopus 로고
    • Charge order in magnetite. an LDA+U study
    • DOI 10.1209/epl/i2004-10416-x
    • G. K. H. Madsen and P. Novak, Europhys. Lett. 69, 777 (2005). 10.1209/epl/i2004-10416-x (Pubitemid 40344907)
    • (2005) Europhysics Letters , vol.69 , Issue.5 , pp. 777-783
    • Madsen, G.K.H.1    Novak, P.2
  • 19
    • 33846066797 scopus 로고    scopus 로고
    • Mechanism of the Verwey transition in magnetite: Jahn-Teller distortion and charge ordering patterns
    • DOI 10.1088/0953-8984/18/46/010, PII S0953898406318140, 010
    • H. P. Pinto and S. D. Elliott, J. Phys.: Condens. Matter 18, 10427 (2006). 10.1088/0953-8984/18/46/010 (Pubitemid 46069878)
    • (2006) Journal of Physics Condensed Matter , vol.18 , Issue.46 , pp. 10427-10436
    • Pinto, H.P.1    Elliott, S.D.2
  • 21
    • 33750029684 scopus 로고    scopus 로고
    • Mechanism of the verwey transition in magnetite
    • DOI 10.1103/PhysRevLett.97.156402
    • P. Piekarz, K. Parlinski, and A. M. Oles, Phys. Rev. Lett. 97, 156402 (2006). 10.1103/PhysRevLett.97.156402 (Pubitemid 44570422)
    • (2006) Physical Review Letters , vol.97 , Issue.15 , pp. 156402
    • Piekarz, P.1    Parlinski, K.2    Ole, A.M.3
  • 27
    • 4243553426 scopus 로고
    • 10.1103/PhysRevA.38.3098
    • A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 28
  • 31
    • 36149016819 scopus 로고
    • 10.1103/PhysRev.139.A796
    • L. Hedin, Phys. Rev. 139, A796 (1965). 10.1103/PhysRev.139.A796
    • (1965) Phys. Rev. , vol.139 , pp. 796
    • Hedin, L.1
  • 36
    • 36149002316 scopus 로고
    • 10.1103/PhysRev.102.1008
    • P. W. Anderson, Phys. Rev. 102, 1008 (1956). 10.1103/PhysRev.102.1008
    • (1956) Phys. Rev. , vol.102 , pp. 1008
    • Anderson, P.W.1
  • 38
    • 36149021963 scopus 로고
    • 10.1103/PhysRev.99.1727
    • R. D. Waldron, Phys. Rev. 99, 1727 (1955). 10.1103/PhysRev.99.1727
    • (1955) Phys. Rev. , vol.99 , pp. 1727
    • Waldron, R.D.1
  • 40
    • 0001156478 scopus 로고
    • 10.1103/PhysRevB.9.5236
    • J. L. Verble, Phys. Rev. B 9, 5236 (1974). 10.1103/PhysRevB.9.5236
    • (1974) Phys. Rev. B , vol.9 , pp. 5236
    • Verble, J.L.1
  • 47
    • 33645898818 scopus 로고
    • 10.1103/PhysRevB.45.13244
    • J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
    • (1992) Phys. Rev. B , vol.45 , pp. 13244
    • Perdew, J.P.1    Wang, Y.2
  • 52
    • 65649151672 scopus 로고    scopus 로고
    • E-PRBMDO-79-073916 for phonon eigenvectors with (i) largest optical activity in the band between 300 and 400 wave numbers and (ii) Raman activity and Bg symmetry in the band between 560 and 640 wave numbers. For more information on EPAPS, see
    • See EPAPS document No. E-PRBMDO-79-073916 for phonon eigenvectors with (i) largest optical activity in the band between 300 and 400 wave numbers and (ii) Raman activity and Bg symmetry in the band between 560 and 640 wave numbers. For more information on EPAPS, see http://www.aip.org/pubservs/epaps. html.
  • 60
    • 84931507903 scopus 로고
    • 10.1080/00268976900100941
    • P. Pulay, Mol. Phys. 17, 197 (1969). 10.1080/00268976900100941
    • (1969) Mol. Phys. , vol.17 , pp. 197
    • Pulay, P.1
  • 64
    • 41549084284 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.77.094523
    • C. H. Patterson, Phys. Rev. B 77, 094523 (2008). 10.1103/PhysRevB.77. 094523
    • (2008) Phys. Rev. B , vol.77 , pp. 094523
    • Patterson, C.H.1
  • 69
    • 1842816907 scopus 로고
    • 10.1103/PhysRevB.13.5188
    • H. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
    • (1976) Phys. Rev. B , vol.13 , pp. 5188
    • Monkhorst, H.1    Pack, J.D.2
  • 70
    • 0141991888 scopus 로고    scopus 로고
    • 10.1016/S0927-0256(03)00104-6
    • A. Kokalj, Comput. Mater. Sci. 28, 155 (2003). 10.1016/S0927-0256(03) 00104-6
    • (2003) Comput. Mater. Sci. , vol.28 , pp. 155
    • Kokalj, A.1
  • 72
    • 0000189651 scopus 로고
    • 10.1063/1.464913
    • A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.