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Volumn 69, Issue 13, 2004, Pages

Lattice distortion and magnetic ground state of YTiO3 and LaTiO3

Author keywords

[No Author keywords available]

Indexed keywords

LANTHANUM; OXYGEN; TITANIUM; YTTRIUM;

EID: 42749106881     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.69.134403     Document Type: Article
Times cited : (53)

References (26)
  • 4
    • 33845361928 scopus 로고
    • K.I. Kugel and D.I. Khomskii, Usp. Fiz. Nauk 136, 621 (1982) [Sov. Phys. Usp. 25, 231 (1982)].
    • (1982) Sov. Phys. Usp. , vol.25 , pp. 231
  • 13
    • 33646640287 scopus 로고    scopus 로고
    • note
    • J is responsible for the first Hund rule. Interactions enforcing the second Hund rule are neglected in Eq. (1), but will be taken into accound in the HF calculations (Ref. 23), discuss below.
  • 14
    • 33646650436 scopus 로고    scopus 로고
    • note
    • 2.
  • 15
    • 33646639385 scopus 로고    scopus 로고
    • note
    • g orbitals. All TB parameters are available at the request via email.
  • 16
    • 23244461569 scopus 로고
    • O.K. Andersen, Phys. Rev. B 12, 3060 (1975). The La(4f) states were treated as the core states. A number of empty spheres has been added in order to improve the atomic-sphere approximation. The energy bands shown in Fig. 2 are in a good agreement with the previous calculations (Refs. 5 and 6).
    • (1975) Phys. Rev. B , vol.12 , pp. 3060
    • Andersen, O.K.1
  • 18
    • 33646635702 scopus 로고    scopus 로고
    • note
    • 2g level interacting with the four short-distanced oxygen sites will be split off and shifted to the higher energies due to the Ti-O hybridization.
  • 19
    • 33646660629 scopus 로고    scopus 로고
    • note
    • The behavior is qualitatively consistent with the orbital ordering shown in Fig. 1. The occupied orbitals are largely nonorthogonal along the c direction. This should correspond to the AFM spin coupling. The nearly orthogonal occupied orbitals in the ab plane give rise to the FM coupling.
  • 20
    • 0001665899 scopus 로고    scopus 로고
    • I. Solovyev, N. Hamada, and K. Terakura, Phys. Rev. B 53, 7158 (1996). The standard constraint-LDA calculations yield U ∼8 eV, which is too large.
    • (1996) Phys. Rev. B , vol.53 , pp. 7158
    • Solovyev, I.1    Hamada, N.2    Terakura, K.3
  • 21
    • 33646640286 scopus 로고    scopus 로고
    • note
    • 4)/14, in terms of radial Slater's integrals.
  • 26
    • 33646663344 scopus 로고    scopus 로고
    • note
    • ij are consistent with the form of this magnetic state.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.