Abstract
A full-Heusler alloy Ti2NiGa have been investigated by first-principles calculations. The electronic structures and magnetic properties have been obtained. The compound is predicted to be a new half-metal ferrimagnet. The calculations show that there is an energy gap in the minority spin of the band structures, whereas the other spin is strongly metallic, which results in a complete spin polarization of the conduction electrons at the Fermi level. This is the obvious feature of a half-metal. The compound has a total magnetic moment of 3.0 µB per unit cell on first-principles calculations which is in excellent agreement with the Slater–Pauling (SP) rule. The magnetic moments of Ti (A) atom and Ti (B) atoms are different. This difference comes from different atom coordination surroundings of Ti (A) and Ti (B) atoms in crystal structure.
Highlights
With the rapid development of technology, various high-tech areas become increasingly demanding of new functional materials
From the projected DOS (PDOS) of Ti (A) and Ti (B), the minority spin states are shown to be mostly concentrated above the Fermi level
In the PDOS of Ti(A), the leading peak at -0.52eV and 0.95eV in the spin-up and spin-down states make a large exchange splitting which leads to a large localized spin magnetic moment 1.96μB of Ti(A) and to the polarization of Ti(A) 3d bands away from the Fermi level
Summary
Received: January 20, 2017; Accepted: February 22, 2017; Published: March 9, 2017
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