Compositional trends in Ni-Mn-Ga Heusler alloys: first-principles approach
1 Chelyabinsk State University, Condensed Matter Department, 454001 Chelyabinsk, Russia
2 Bowling Green State University, Department of Physics and Astronomy, OH - 43403 Bowling Green, USA
a Corresponding author: email@example.com
In this work we present a systematic investigation of magnetic and structural properties of a broad range of Ni-Mn-Ga alloys by means of the density functional theory. Calculations are carried out for the cubic austenitic phase. The effect of chemical disorder is simulated by using the single-site coherent-potential approximation and the spin-polarized generalized gradient approximation. Equilibrium lattice parameters, bulk moduli, total magnetic moments, and formation energies of a wide range of Heusler alloys have been mapped on compositional ternary diagrams that give a bigger picture of the variety of physical properties of this family of alloys.
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