γ and β cerium:: LDA+U calculations of ground-state parameters

被引：181
作者：
Amadon, B. [1 ]
Jollet, F. [1 ]
Torrent, M. [1 ]
机构：
[1] CEA, Dept Phys Theor & Appl, F-91297 Arpajon, France
来源：
PHYSICAL REVIEW B | 2008年 / 77卷 / 15期
关键词：
D O I：
10.1103/PhysRevB.77.155104
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
In this paper, we present a study of the beta phase of cerium. We show that this is a correlated phase like gamma cerium. Their structural parameters and the antiferromagnetic ground state of beta Cerium are correctly described within the local density approximation with a Hubbard parameter U (LDA+U). We also discuss the problem of the search for the ground state of the system. The calculations are done within the projector augmented wave framework.
引用
收藏
页数：10
相关论文
共 65 条
  • [1] Alperin H.A., 1962, J PHYS SOC JAPAN SB3, V17, P12
  • [2] The α-γ transition of cerium is entropy driven
    Amadon, B
    Biermann, S
    Georges, A
    Aryasetiawan, F
    [J]. PHYSICAL REVIEW LETTERS, 2006, 96 (06)
  • [3] BAND THEORY AND MOTT INSULATORS - HUBBARD-U INSTEAD OF STONER-I
    ANISIMOV, VI
    ZAANEN, J
    ANDERSEN, OK
    [J]. PHYSICAL REVIEW B, 1991, 44 (03): : 943 - 954
  • [4] First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory
    Anisimov, VI
    Poteryaev, AI
    Korotin, MA
    Anokhin, AO
    Kotliar, G
    [J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, 9 (35) : 7359 - 7367
  • [5] DENSITY-FUNCTIONAL CALCULATION OF EFFECTIVE COULOMB INTERACTIONS IN METALS
    ANISIMOV, VI
    GUNNARSSON, O
    [J]. PHYSICAL REVIEW B, 1991, 43 (10): : 7570 - 7574
  • [6] 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
  • [7] Calculations of Hubbard U from first-principles
    Aryasetiawan, F.
    Karlsson, K.
    Jepsen, O.
    Schoenberger, U.
    [J]. PHYSICAL REVIEW B, 2006, 74 (12):
  • [8] Implementation of the projector augmented-wave LDA+U method:: Application to the electronic structure of NiO
    Bengone, O
    Alouani, M
    Blöchl, P
    Hugel, J
    [J]. PHYSICAL REVIEW B, 2000, 62 (24) : 16392 - 16401
  • [9] Evaluation of the rotation matrices in the basis of real spherical harmonics
    Blanco, MA
    Florez, M
    Bermejo, M
    [J]. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1997, 419 : 19 - 27
  • [10] PROJECTOR AUGMENTED-WAVE METHOD
    BLOCHL, PE
    [J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
1234567