Electronic structures and magnetic properties of Zn-doped colossal magnetoresistance materials Fe1-xZnxCr2S4

被引：1
作者：
Li, Q. F. [1 ,2 ]
Chen, L. F. [2 ]
Yin, J. G. [3 ]
机构：
[1] Nanjing Univ Informat Sci & Technol, Dept Phys, Nanjing 210044, Peoples R China
[2] Nanjing Normal Univ, Dept Phys, Nanjing 210097, Peoples R China
[3] Chinese Acad Sci, Shanghai Inst Opt & Fine Mech, Key Lab High Power Laser Mat, Shanghai 201800, Peoples R China
来源：
PHYSICS LETTERS A | 2010年 / 374卷 / 13-14期
基金：
中国国家自然科学基金;
关键词：
First principles; Doping effects; Electronic structure; Magnetic properties; INITIO MOLECULAR-DYNAMICS; DOUBLE-EXCHANGE; TRANSITION; SPECTRA; APPROXIMATION; CR;
D O I：
10.1016/j.physleta.2010.01.040
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The electronic structures and magnetic properties of Fe1-xZnxCr2S4 (x = 0.0, 0.5, 0.75, 1.0) have been studied within the generalized gradient approximation (GGA) and GGA + U schemes. The calculated results reveal that with increasing Zn content the cell volume shrinks slightly; the system changes from ferrimagnetism to antiferromagnetism. The materials were found to be semiconductor in the compositional range of 0 <= x <= 0.5 and insulator in 0.75 <= x <= 1.0. Our calculations reveal that the semiconducting ground state for FeCr2S4 is both the Jahn-Teller effect and the Coulomb correlation effect. The calculated results for the magnetic phase transition are in a good agreement with experiments. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：1555 / 1559
页数：5
相关论文
共 45 条
  • [1] 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
  • [2] PROJECTOR AUGMENTED-WAVE METHOD
    BLOCHL, PE
    [J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
  • [3] MAGNETORESISTANCE IN CHALCOGENIDE SPINELS
    BONGERS, PF
    HAAS, C
    VANRUN, AMJ
    ZANMARCH.G
    [J]. JOURNAL OF APPLIED PHYSICS, 1969, 40 (03) : 958 - &
  • [4] PREPARATION AND ELECTRICAL PROPERTIES OF SOME THIOSPINELS
    BOUCHARD, RJ
    RUSSO, PA
    WOLD, A
    [J]. INORGANIC CHEMISTRY, 1965, 4 (05) : 685 - &
  • [5] Evidence for a non-double-exchange mechanism in FeCr2S4
    Chen, ZW
    Tan, S
    Yang, ZR
    Zhang, YH
    [J]. PHYSICAL REVIEW B, 1999, 59 (17): : 11172 - 11174
  • [6] Analytical calculation of rotor losses in high-speed permanent magnet synchronous motor at different load conditions
    Cho, Han-Wook
    Sung, Ho-Kyung
    Choi, Jang-Young
    You, Dae-Joon
    Park, Ji-Hoon
    Jang, Seok-Myeong
    Lee, Sung-Ho
    [J]. JOURNAL OF APPLIED PHYSICS, 2008, 103 (07)
  • [7] COLOMINAS B, 1964, J PHYS-PARIS, V25, P526
  • [8] Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
    Dudarev, SL
    Botton, GA
    Savrasov, SY
    Humphreys, CJ
    Sutton, AP
    [J]. PHYSICAL REVIEW B, 1998, 57 (03) : 1505 - 1509
  • [9] DESCRIPTIONS OF OUTER D ELECTRONS IN THIOSPINELS
    GOODENOUGH, JB
    [J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1969, 30 (02) : 261 - +
  • [10] Spin-driven phonon splitting in bond-frustrated ZnCr2S4
    Hemberger, J.
    Rudolf, T.
    von Nidda, H. -A. Krug
    Mayr, F.
    Pimenov, A.
    Tsurkan, V.
    Loidl, A.
    [J]. PHYSICAL REVIEW LETTERS, 2006, 97 (08)
12345