Calculation of electronic energy and density of state of iron-disilicides using a total-energy pseudopotential method, CASTEP

被引：46
作者：
Imai, Y [1 ]
Mukaida, M [1 ]
Tsunoda, T [1 ]
机构：
[1] Natl Inst Mat & Chem Res, Dept Inorgan Mat, Tsukuba, Ibaraki 3058565, Japan
来源：
THIN SOLID FILMS | 2001年 / 381卷 / 02期
关键词：
FeSi2; electronic energy; Fermi level;
D O I：
10.1016/S0040-6090(00)01740-5
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Electronic energies of alpha-, beta-, and gamma -FeSi2 were calculated so as to elucidate the possibility of the prediction of phase stability by a quantum-mechanical calculation using a total-energy pseudopotential code, CASTEP. It was properly predicted that the beta -phase is more stable than alpha- and gamma -FeSi,. The effect of the non-stoichiometry of beta -FeSi2 and doping elements (Mn, Cr, Co, and Ni) on the Fermi energy was also discussed. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：176 / 182
页数：7
相关论文
共 27 条
  • [1] PHOTOCONDUCTIVITY IN N-TYPE BETA-FESI2 SINGLE-CRYSTALS
    ARUSHANOV, E
    BUCHER, E
    KLOC, C
    KULIKOVA, O
    KULYUK, L
    SIMINEL, A
    [J]. PHYSICAL REVIEW B, 1995, 52 (01): : 20 - 23
  • [2] IMPURITY BAND IN P-TYPE BETA-FESI2
    ARUSHANOV, E
    KLOC, C
    BUCHER, E
    [J]. PHYSICAL REVIEW B, 1994, 50 (04): : 2653 - 2656
  • [3] COHESIVE PROPERTIES OF IRON OBTAINED BY USE OF THE GENERALIZED GRADIENT APPROXIMATION
    ASADA, T
    TERAKURA, K
    [J]. PHYSICAL REVIEW B, 1992, 46 (20) : 13599 - 13602
  • [4] INFRARED REFLECTIVITY OF SEMICONDUCTION FESI2
    BIRKHOLZ, U
    FINKENRA.H
    NAEGELE, J
    UHLE, N
    [J]. PHYSICA STATUS SOLIDI, 1968, 30 (01): : K81 - &
  • [5] ELECTRONIC PROPERTIES OF SILICON-TRANSITION METAL INTERFACE COMPOUNDS
    Calandra, C.
    Bisi, O.
    Ottaviani, G.
    [J]. SURFACE SCIENCE REPORTS, 1985, 4 (5-6) : 271 - 364
  • [6] SEMICONDUCTING SILICIDE SILICON HETEROSTRUCTURES - GROWTH, PROPERTIES AND APPLICATIONS
    DERRIEN, J
    CHEVRIER, J
    LETHANH, V
    MAHAN, JE
    [J]. APPLIED SURFACE SCIENCE, 1992, 56-8 : 382 - 393
  • [7] DEFECT ENERGETICS IN MGO TREATED BY 1ST-PRINCIPLES METHODS
    DEVITA, A
    GILLAN, MJ
    LIN, JS
    PAYNE, MC
    STICH, I
    CLARKE, LJ
    [J]. PHYSICAL REVIEW B, 1992, 46 (20): : 12964 - 12973
  • [8] ELECTRONIC-PROPERTIES OF SEMICONDUCTING FESI2 FILMS
    DIMITRIADIS, CA
    WERNER, JH
    LOGOTHETIDIS, S
    STUTZMANN, M
    WEBER, J
    NESPER, R
    [J]. JOURNAL OF APPLIED PHYSICS, 1990, 68 (04) : 1726 - 1734
  • [9] Dusausoy P Y., 1971, ACTA CRYSTALLOGR B, V27, P1209, DOI [10.1107/S0567740871003765, DOI 10.1107/S0567740871003765]
  • [10] ABINITIO BAND-STRUCTURE CALCULATION OF THE SEMICONDUCTOR BETA-FESI2
    EPPENGA, R
    [J]. JOURNAL OF APPLIED PHYSICS, 1990, 68 (06) : 3027 - 3029
123