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Half metallicity through wide range of lattice constants in Heusler alloys Co 2 MnGa 1− x Ge x : First‐principles calculations
Author(s) -
Huang H. M.,
Luo S. J.,
Yao K. L.
Publication year - 2012
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201147433
Subject(s) - lattice constant , condensed matter physics , ferromagnetism , magnetic moment , lattice (music) , materials science , density functional theory , metallicity , metal , chemistry , physics , computational chemistry , quantum mechanics , metallurgy , galaxy , diffraction , acoustics
The electronic and magnetic properties of Heusler alloys Co 2 MnGa 1− x Ge x ( x = 0.00, 0.25, 0.50, 0.75, and 1.00) have been investigated using first‐principles density functional theory within the generalized gradient approximation (GGA) scheme. The calculations reveal that with increasing x the lattice constants slightly decrease. When x ≥ 0.5, alloys are half‐metallic (HM) ferromagnets and the total magnetic moments obey Slater‐Pauling rule quite well. Mn atoms show high spin states due to the special sites in compounds. The ferromagnetic couplings are observed in Co 2 MnGa 1− x Ge x alloys. The sensitivity of half‐metallicity and the change of HM gap for specific lattice constants are also discussed in detail. Calculated results show the half‐metallicity of Co 2 MnGa 0.25 Ge 0.75 can be maintained in a wider lattice constant range.