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Volumn 93, Issue 15, 2004, Pages

Charge-orbital ordering and verwey transition in magnetite

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; BANDWIDTH; DEFORMATION; ELECTRIC INSULATORS; FERMI LEVEL; MAGNETIC PROPERTIES; PARAMETER ESTIMATION; PHOTOEMISSION; SUPERCONDUCTING TRANSITION TEMPERATURE; SUPERCONDUCTIVITY; X RAY DIFFRACTION;

EID: 19644401482     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.93.156403     Document Type: Article
Times cited : (276)

References (30)
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    • See the review of research on the Verwey transition: J. García and G. Subías, J. Phys. Condens. Matter 16, R145 (2004); F. Walz, J. Phys. Condens. Matter 14, R285 (2002).
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  • 8
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    • See the review of research on the Verwey transition: J. García and G. Subías, J. Phys. Condens. Matter 16, R145 (2004); F. Walz, J. Phys. Condens. Matter 14, R285 (2002).
    • (2002) J. Phys. Condens. Matter , vol.14
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  • 18
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    • note
    • In principle, our calculations should be denoted as GGA - U. Nonetheless, following the tradition, we use LDA + U here.
  • 19
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    • P. E. Blöchl, Phys. Rev. B 50, 17953 (1994); G. Kresse and J. Joubert, Phys. Rev. B 59, 1758 (1999).
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    • Blöchl, P.E.1
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    • G. Kresse and J. Hafner, Phys. Rev. B 48, 13115 (1993); G. Kresse and J. Furthmüller, Comput Mater. Sci. 6, 15 (1996); Phys. Rev. B 54, 11169 (1996).
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    • G. Kresse and J. Hafner, Phys. Rev. B 48, 13115 (1993); G. Kresse and J. Furthmüller, Comput Mater. Sci. 6, 15 (1996); Phys. Rev. B 54, 11169 (1996).
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    • and references therein
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    • note
    • LDA + U calculations for the low-T structure have also been performed using (i) U = 5.0 eV, J = 0.89 eV, and GGA exchange-correlation (x-c) potential, (ii) U = 4.5 eV, J = 0.5, 0.7, 1.1 eV and GGA x-c potential, and (iii) U = 4.5, 5.0, 5.5 eV, J = 0.89 eV and LDA x-c potential. In all the cases, the charge-orbital ordering is obtained with the charge separations being within 0.1-0.2e, indicating that it is robust with respect to GGA or LDA x-c potential and also to the reasonable variation of U and J used.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.