First principles study on half-metallic properties of Heusler compounds Ti2VZ (Z=Al, Ga, and In)

L21 and XA Ordering Competition in Hafnium-Based Full-Heusler Alloys Hf2VZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb)

“…Surprisingly, in current work, our results break the traditional SPR. Also, the data in this work, together with the latest scientific findings in References [ 6 , 22 , 27 , 28 ], are sufficient to demonstrate that not all the full-Heusler alloys X 2 YZ obey the well-known SPR, especially X are low-valent transition metals. Since the SPR can not be regarded as the only way to determine the competition of XA and L2 1 structural ordering in Heusler alloys, alloys with L2 1 -type structure should also be taken into account in the previous works [ 1 , 2 , 3 , 7 , 8 , 9 , 10 , 11 ].…”

Electronic structure and half-metallicity of new quaternary Heusler alloys NiFeTiZ (Z=Si, P, Ge, and As)

“…The covalent band gap exists in the half-Heusler compounds with C1 b structure [32]. Both d-d and covalent band gaps have been recently observed in Inverse Heusler compounds such as Ti 2 VZ (Z ¼Al, Ga, and In) [33] and Sc 2 MnZ (Z ¼C, Si, Ge, and Sn) [34]. In Fig.…”

Unusual site preference of Cu in Ni2-based Heusler alloys Ni2CuSb and Ni2CuSn

“…But in Ni 2 CuZ, it has been found that the disorder between Ni(A) and Cu(C) can increase the energy further based on the XA structure, so we think L2 1 structure is preferable. In fact, quite recently, the unusual site preference has also been reported in Ti 2 VAl and Ti 2 VIn from band structure calculations [28], but the reason is still unclear.…”