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Electronic Structure of Ternary Antimonides GdNiSb

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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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1 Acta Physica Polonica A

1 2011

1 Chu S.

1 Dai Y.

1 Deng J.

1 Hu X.

1 Lei T.

1 Wei X.

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Electronic Structure of Ternary Antimonides GdNiSb