LDA+U method applied for f-electron systems

被引：38
作者：
Harima, H [1 ]
机构：
[1] Osaka Univ, Inst Sci & Ind Res, Dept Condensed Matter Phys, Ibaraki, Osaka 5670047, Japan
来源：
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2001年 / 226卷
关键词：
band theory; LDA plus U method; f-electron system; FLAPW method;
D O I：
10.1016/S0304-8853(00)01121-5
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
In the LDA + U method. the effective potential should involve spin-flip components determined by a spin-dependent density matrix, due to the spin-orbit interactions, to describe a suitable ground state in f-electron systems even in non-magnetic compounds. Such calculations are carried out for Pr and UPd3. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：83 / 84
页数：2
相关论文
共 6 条
  • [1] First-principles calculations of the electronic structure and spectra of strongly correlated systems: The LDA+U method
    Anisimov, VI
    Aryasetiawan, F
    Lichtenstein, AI
    [J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, 9 (04) : 767 - 808
  • [2] Heavy fermions in YbAl3 studied by the de Haas-van Alphen effect
    Ebihara, T
    Inada, Y
    Murakawa, M
    Uji, S
    Terakura, C
    Terashima, T
    Yamamoto, E
    Haga, Y
    Onuki, Y
    Harima, H
    [J]. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2000, 69 (03) : 895 - 899
  • [3] Fermi surface property of UPt3 studied by de Haas-van Alphen and magnetoresistance experiments
    Kimura, N
    Tani, T
    Aoki, H
    Komatsubara, T
    Uji, S
    Aoki, D
    Inada, Y
    Onuki, Y
    Haga, Y
    Yamamoto, E
    Harima, H
    [J]. PHYSICA B, 2000, 281 : 710 - 715
  • [4] KIMURA N, 1999, JPN J APPL PHYS SER, V11, P41
  • [5] STUDY OF THE 4F AND VALENCE BAND DENSITY OF STATES IN RARE-EARTH-METALS .2. EXPERIMENT AND RESULTS
    LANG, JK
    BAER, Y
    COX, PA
    [J]. JOURNAL OF PHYSICS F-METAL PHYSICS, 1981, 11 (01): : 121 - 138
  • [6] SELF-INTERACTION CORRECTION OF LOCALIZED BANDS WITHIN THE LMTO-ASA BAND-STRUCTURE METHOD
    SZOTEK, Z
    TEMMERMAN, WM
    WINTER, H
    [J]. PHYSICA B-CONDENSED MATTER, 1991, 172 (1-2) : 19 - 25
1