scholarly journals First-principles calculation of the intersublattice exchange interactions and Curie temperatures of the full Heusler alloysNi2MnX(X=Ga,In,Sn,Sb)

2004 ◽  
Vol 70 (2) ◽  
Author(s):  
E. Şaşıoğlu ◽  
L. M. Sandratskii ◽  
P. Bruno
Keyword(s):  
First Principles ◽  
Exchange Interactions ◽  
First Principles Calculation ◽  
Full Heusler ◽  
Curie Temperatures

scholarly journals Investigation of the structural competing and atomic ordering in Heusler compounds Fe 2 NiSi and Ni 2 FeSi under strain condition

2019 ◽  
Vol 6 (9) ◽  
pp. 191007 ◽  
Author(s):  
Tie Yang ◽  
Liyu Hao ◽  
Rabah Khenata ◽  
Xiaotian Wang
Keyword(s):  
First Principles ◽  
Magnetic Moments ◽  
Applied Strain ◽  
First Principles Calculation ◽  
Cubic Phase ◽  
Strain Condition ◽  
Heusler Compounds ◽  
Atomic Ordering ◽  
Nearest Neighbours ◽  
Full Heusler

The structural competing and atomic ordering of the full Heusler compounds Fe 2 NiSi and Ni 2 FeSi under uniform and tetragonal strains have been systematically studied by the first-principles calculation. Both Fe 2 NiSi and Ni 2 FeSi have the XA structure in cubic phase and they show metallic band structures and large magnetic moments (greater than 3 μ B ) at equilibrium condition. Tetragonal distortion can further decrease the total energy, leading to the possible phase transformation. Furthermore, different atom reordering behaviours have been observed: for Fe 2 NiSi, atoms reorder from cubic XA-type to tetragonal L1 0 -type; for Ni 2 FeSi, there is only structural transformation without atom reordering. The total magnetic moments of Fe 2 NiSi and Ni 2 FeSi are mainly contributed by Fe atoms, and Si atom can strongly suppress the moments of Fe atoms when it is present in the nearest neighbours of Fe atoms. With the applied strain, the distance between Fe and Si atoms play an important role for the magnetic moment variation of Fe atom. Moreover, the metallic band nature is maintained for Fe 2 NiSi and Ni 2 FeSi under both uniform and tetragonal strains. This study provides a detailed theoretical analysis about the full Heusler compounds Fe 2 NiSi and Ni 2 FeSi under strain conditions.

ITINERANT ELECTRON MAGNETISM, LOCAL MOMENTS AND THE ONSAGER CAVITY FIELD

1993 ◽  
Vol 07 (01n03) ◽  
pp. 570-578 ◽  
Author(s):  
B.L. GYORFFY ◽  
J.B. STAUNTON
Keyword(s):  
Conceptual Framework ◽  
First Principles ◽  
Paramagnetic State ◽  
First Principles Calculation ◽  
Local Moment ◽  
Itinerant Electron ◽  
Cavity Field ◽  
Local Moments ◽  
Curie Temperatures

We review the disordered local moment picture of itinerant electron paramagnets. Noting its failure to describe Ni in a first principles calculation we develop the conceptual framework to include an account of the Onsager cavity field in the paramagnetic state. We illustrate the resulting theory by explicit calculations for the Curie temperatures TcFe and TcNi and the susceptibilities χFe(q) andχNi(q).

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