A First Principles Study of the Electronic Structures and Tetragonal Distortion of the Ti2NiGa Heusler Alloy View Full Text


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Article Info

DATE

2014-01-28

AUTHORS

H. M. Huang, S. J. Luo, K. L. Yao

ABSTRACT

The electronic structures and tetragonal distortion for the full Heusler compound Ti2NiGa have been studied by first principles calculations. The results predict that Ti2NiGa presents half-metallicity within the lattice constants range of 5.70 to 6.50 Å together with the integral magnetic moment 3.00μB. The total magnetic moment (Mt) and the number of valence electrons (Zt) of Ti2NiGa obey the Slater–Pauling (SP) rule of Mt=Zt−18 very well. The results of tetragonal distortion indicate that the half-metallicity of Ti2NiGa alloy can be retained in the range of the c/a ratio from 0.85 to 1.20. Ti(A) atom has dominating contribution to the magnetism of Ti2NiGa even when the lattice constant and the structure experience large change. In the presence of vacancy defects, Ti2NiGa can still maintain half-metallicity. More... »

PAGES

1579-1585

References to SciGraph publications

  • 2012-02-05. Electronic Structure and Half-Metallic Character in Sr2CoB′O6 (B′ = Mo, Re) Materials in JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
  • 2013-09-07. Structural, Electronic and Magnetic Properties of Zinc-Blende Ga1−xTMxN (TM = Cr, Mn, Fe, V) in JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
  • 2013-05-17. A First Principle Study of Co2CrZ (Z=In, Sn, Sb) Based on FP-LAPW Method in JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
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    DOI

    http://dx.doi.org/10.1007/s10948-014-2484-5

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