Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1591242 | Solid State Communications | 2016 | 4 Pages |
Abstract
Employing the first-principles calculations, we have investigated the structural, electronic and magnetic properties of quaternary Heusler alloy TiZrCoIn. The TiZrCoIn alloy with type (I) configuration is predicted to be half-metallic ferromagnet at its equilibrium lattice constant 6.525Â Ã
with an indirect band gap of 0.930 eV in minority spin channel. The total magnetic moment is 2 μB/f.u., following the Slater-Pauling rule μt=Ztâ18. Moreover, the negative formation energy indicates the thermodynamical stability of this alloy. The band gap of minority spin channel is determined by the bonding (t2g) and antibonding (t1u) states created from the hybridizations of the d states of transition metal atoms Ti, Zr and Co. In addition, the HM, character is kept as hydrostatic strain ranged from â10% to 7.6% and tetragonal strain ranged from â19% to 27%.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Peng-Li Yan, Jian-Min Zhang, Ke-Wei Xu,