Half-Metallic Properties in the New Ti2NiB Heusler Alloy

Abstract

The electronic structure and magnetic properties of the new Ti 2 NiB Heusler alloy, which has a highordered CuHg 2 Ti structure, were examined using the selfconsistent full-potential linearised augmented plane wave method within density functional theory. Analysis of the electronic band structures and state densities of the Ti2NiB full-Heusler compound revealed that whereas the spin-up electrons are metallic, the spin-down bands are characterised by a gap of 0.62 eV, resulting in stable half-metallic ferromagnetism with a magnetic moment of 3 μ B /f.u. The total magnetic moment (M t ) and number of valence electrons (Z t ) in the Ti2NiB compound were found to obey the Slater-Pauling (SP) rule of M t = Z t − 18. Due to their different surroundings, the magnetic moments of Ti (1) and Ti (2) exhibit distinct differences, with the magnetic contribution of Ti (1) slightly larger than that of Ti (2). A negative formation enthalpy value was also obtained, thus encouraging the experimental manufacture of the alloy. The band gap was elucidated to be mainly determined by the bonding and antibonding states created from the hybridisations of the d states between the Ti (1)-Ti (2) coupling and the Ni atom. Finally, the Ti2NiB compound was found to maintain 100 % polarisation at the Fermi level, with the half-metallic character present for lattice constants ranging from 5.60 to 6.50Å, thus making the alloy favourable for practical applications.

Structural, Elastic, Electronic, and Magnetic Properties of Nd‐Doped NaScGe Half‐Heusler Compound by Ab‐Initio Method

“…The Heusler compounds are intermetallic compounds with a distinctive crystal structure known as Heusler structure [ 1–4 ] of Cu 2 MnSb alloy. [ 5–6 ] The uniqueness of this discovery comes from the fact that combining three non‐magnetic atoms results in magnetism that is not zero. [ 7 ] Based on their chemical composition, Heusler compounds can be divided into three families; quaternary Heusler (QH), full‐Heusler (FH), and half‐Heusler (HH) compounds.…”

Investigations on Electronic and Magnetic Properties along with Martensitic Transformation in Ti2CoGa1-xCux Alloy

“…Ti 2 -based Heusler compounds, as a kind of the Heusler materials, have attracted widely attention due to their multiple function such as magnetic shape memory behavior, half-metallicity and thermodynamic properties etc. [6][7][8][9][10][11][12][13][14][15][16]. Among them, some alloys combine the tetragonal distortion with a large magnetic moment and high Curie temperature [17], especially, some of them have synthesized in experiment [18].…”