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Abstract

Tetragonal distortion, magnetism and elastic constants of Pd2CrAl Heusler alloy are calculated by first principles based on the density function theory with projector augmented wave pseudopotential. Analysis of tetragonal distortion shows that there is a local minimum total energy at c/a1.20, which corresponds to a stable martensitic phase. The magnetic moments of formula unit cells for L21 and tetragonal structure are 3.825B and 3.512B, respectively. There is very strong hybridization between Pd and Cr, and magnetism originates mainly from the 3d-t2g and 3d-eg subbands of Cr atom in the two structures. Elastic constants of both L21 and tetragonal structure of Pd2CrAl satisfy their stability conditions, respectively.

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Vol. 60, Issue 12 - 2011-06-20

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