Electronic Structure of Ternary Antimonides GdNiSb |
| X.-P. Wei, X.-R. Hu, Y.-C. Dai, T. Lei, S.-B. Chu and J.-B. Deng
Department of Physics, Lanzhou University, Lanzhou 730000, People's Republic of China |
| Received: March 29, 2010; Revised version: September 26, 2010; in final form: October 9, 2010 |
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| 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 AlB2-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. |
| DOI: 10.12693/APhysPolA.119.405 PACS numbers: 71.20.-b, 71.15.Ap, 71.15.Mb, 71.20.Eh, 71.20.Lp |