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Volumn 71, Issue 3, 2005, Pages

Structural and electronic properties of LaMnO 3 under pressure: An ab initio LDA+U study

Author keywords

[No Author keywords available]

Indexed keywords

LANTHANUM; MANGANESE OXIDE;

EID: 15444374058     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.035101     Document Type: Article
Times cited : (89)

References (37)
  • 14
    • 15444378779 scopus 로고    scopus 로고
    • Ph.D. thesis, SISSA
    • M. Cococcioni, Ph.D. thesis, SISSA, 2002.
    • (2002)
    • Cococcioni, M.1
  • 16
    • 15444375685 scopus 로고    scopus 로고
    • note
    • In order to check the influence of the value of U on the band structure, we have kept fixed the geometry optimized at 6 GPa and repeated the electronic structure calculation for a value of U different from the one used throughout the article (i.e., U =4.5 eV). In particular, we have considered the change of the band gap: taking U=4.0 eV the band gap changes from 0.30 to 0.27 eV.
  • 17
    • 15444374928 scopus 로고    scopus 로고
    • note
    • p=1.3 a.u.,
  • 23
    • 15444377713 scopus 로고    scopus 로고
    • note
    • 3 (Ref. 20) all magnetic ordered structures were found to be insulating (as the experimental AF-A and PM phases) with comparable band gaps, whereas the non-magnetic structure was found to be metallic. It is thus more appropriate to use either an ordered magnetic state (e.g., AF-A) which at least satisfies Hund's rule (Ref. 21), or an average of several different spin-ordered states, as has been done in Ref. 22 (no atomic relaxation).
  • 24
    • 15444366065 scopus 로고    scopus 로고
    • note
    • 3 as function of pressure is presently beyond the reach of LDA+DMFT calculations.
  • 28
    • 15444367767 scopus 로고    scopus 로고
    • note
    • The inclusion of the 4f channel (see Ref. 8) has not been found sufficient to obtain a tilted structure.
  • 30
    • 15444368075 scopus 로고    scopus 로고
    • note
    • This leads to vanishing JT distortion at very low pressure (<6 GPa) and a poor description of the structural properties under pressure.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.