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Volumn 91, Issue 22, 2003, Pages

Oxygen stripes in La0.5Ca0.5MnO3 from Ab initio calculations

Author keywords

[No Author keywords available]

Indexed keywords

ANTIFERROMAGNETISM; APPROXIMATION THEORY; CRYSTAL STRUCTURE; ELECTRON DIFFRACTION; ELECTRONIC DENSITY OF STATES; GROUND STATE; MAGNETIC PROPERTIES; MOLECULAR STRUCTURE; NEUTRON DIFFRACTION; OXYGEN; PEROVSKITE; X RAY DIFFRACTION;

EID: 0347949955     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article
Times cited : (70)

References (40)
  • 30
    • 84902269544 scopus 로고    scopus 로고
    • note
    • 3 using the same technique was reported very recently in G. Zheng and C. H. Patterson, Phys. Rev. B 67, 220404 (2003). They report a charge-ordering pattern with a different space group symmetry. In contrast, we constrained our result to the experimentally reported group.
  • 33
    • 0346182257 scopus 로고    scopus 로고
    • The basis set is unpublished but is available at http://www.tcm.phy.cam.ac.uk/~mdt26/crystal.html
  • 36
    • 0348073559 scopus 로고    scopus 로고
    • note
    • These numbers can be affected by the different arrangement of La and Ca that we describe further on.
  • 37
    • 0347443340 scopus 로고    scopus 로고
    • note
    • All the results shown refer to the most stable solution (holes on d1) as the other one is analogous. Details of the calculation will be described elsewhere.
  • 38
    • 0346182254 scopus 로고    scopus 로고
    • note
    • This charge flow from O to Mn atoms was also observed in density-functional calculation [6].
  • 39
    • 24544479379 scopus 로고
    • 2+ ion and a single-band Hamiltonian is derived in F. C. Zhang and T. M. Rice, Phys. Rev. 37, 3759 (1988).
    • (1988) Phys Rev. , vol.37 , pp. 3759
    • Zhang, F.C.1    Rice, T.M.2
  • 40
    • 0347443341 scopus 로고    scopus 로고
    • note
    • A theoretical treatment in the lines of Zhang-Rice theory [24] with both Mn and O band, should be considered.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.