A New Ti-Based Half-Metallic Compound: A First-Principles Study
Ti-based Heusler compounds are rare reported widely up to now. In this paper, ternary full-Heusler compound Ti2NiIn is systematically studied by first-principles calculations. The calculations show the compound has a complete spin polarization around the Fermi level in the total density of state. The majority spin shows strongly metallic character, while the minority spin has an insulating behavior in its band structure. The compound has a precisely total magnetic moment of-3.0μB per formula by first-principles calculations. This result complies well with the SlaterPauling (SP) rule. All the results show that Ti2NiIn with Hg2CuTi-type structure is a new half-meltal ferromagnet by first-principles calculations.
Guangming Zhao, Liping Lu, Bin Long and Zunyu Nie
L. Feng et al., "A New Ti-Based Half-Metallic Compound: A First-Principles Study", Applied Mechanics and Materials, Vol. 320, pp. 399-402, 2013