Effect of Nb Doping on Electronic and Magnetic Properties of Heusler Alloy Ti₂NiAl with Hg₂CuTi-Type Structure

Abstract:

In this work, the electronic and magnetic properties of Nb-doped full-Huesler alloy Ti2NiAl with Hg2CuTi-type structure have been investigated by using first-principles calculations within the density function theory (DFT). Due to the Nb which has less valence electrons than Ni doping into Ni-site, the gap around the Fermi level of the compound Ti2Ni1-xNbxAl (0≤x≤1) is gradually narrowed, and destroyed completely as x≥0.5. With the increase of x, it has gone through the transition from the ferromagnetism to the non-magnetism, and then to the ferromagnetism finally. Further analyses of density of states reveal that the d-electronic rehybridization induced by Nb-doping and RKKY-type indirect interaction is directly responsible for the changes of half-metallicity and magnetism.

• Periodical: Advanced Materials Research (Volumes 535-537)
• Pages: 1295-1298
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.535-537.1295
• Online since: June 2012
• Authors: Ying Chen, Bo Wu, Hong Chen
• Keywords: Half-Metallicity, Hg₂CuTi-Type Structure, Magnetism, Nb-Doped Effect

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