Electronic and Magnetic Effects on Cu Doping Ti2NiAl Heusler Alloy: A First-Principles Study
X.-P. Wei, Y.-D. Chu, X.-W. Sun, Y. E, T. Song and P. Guo
The School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, P.R. China
Received: November 5, 2013; In final form: June 18, 2014
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We investigate the effect of the electronic and magnetic properties on nonmagnetic Cu-3d atoms doping the Heusler alloy Ti2Ni1-xCuxAl (0 ≤ x ≤ 1) using first-principles calculations. The optimized lattice constants are consistent with the Vegard law, and energies of doped systems become more lower as the increase of x concentration. A critical transition diagram from half-metallic to metallic characters is discussed. In addition, the magnetic interactions between p and d states are illustrated. Finally, magnetic moments are given as a function of x value, which implies that the Slater-Pauling rule is obeyed at low Cu content (x ≤ 0.2).

DOI: 10.12693/APhysPolA.126.795
PACS numbers: 71.20.Gj; 61.72.S-; 81.30.-t; 75.50.Cc