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Electronic and Magnetic Effects on Cu Doping Ti_2NiAl Heusler Alloy: A First-Principles Study

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Wei X., Chu Y., Sun X., E Y., Song T., Guo P.

Acta Physica Polonica A

2014

vol. 126

issue 3

795-798

We investigate the effect of the electronic and magnetic properties on nonmagnetic Cu-3d atoms doping the Heusler alloy Ti_2Ni_{1-x}Cu_xAl (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).

Electronic Structure of Ternary Antimonides GdNiSb

100%

Wei X., Hu X., Dai Y., Lei T., Chu S., Deng J.

Acta Physica Polonica A

2011

vol. 119

issue 3

405-407

In the paper density functional theory method was applied to explore the electronic and magnetic properties of the GdNiSb in low-temperature phase with cubic MgAsAg-type structure and in the high-temperature phase. The calculations were performed by first principles full-relativistic full potential local orbital method within the local spin density approximation. The calculations results show the metallic character of GdNiSb compound in the high-temperature phase with hexagonal AlB_2-type structure. For the low-temperature phase of the cubic GdNiSb system, they indicate a semiconducting behavior. The density of states below the Fermi level is greater in high-temperature phase than in low-temperature one, the calculated magnetic moment is in good agreement with an available experimental value.

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2 Acta Physica Polonica A

1 2014

1 2011

2 Wei X.

1 Chu S.

1 Chu Y.

1 Dai Y.

1 Deng J.

1 E Y.

1 Guo P.

1 Hu X.

1 Lei T.

1 Song T.

1 Sun X.

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Electronic and Magnetic Effects on Cu Doping Ti_2NiAl Heusler Alloy: A First-Principles Study

Electronic Structure of Ternary Antimonides GdNiSb