Abstract
, and Heusler compounds have been identified as spin-gapless semiconductors when grown in the inverse XA lattice structure of the full-Heusler compounds. Especially and combine this unique property with a zero magnetization being also fully compensated ferrimagnets. All three compounds are usual metals in the ground-state cubic lattice structure of the Heusler compounds. We present extensive first-principles electronic band structure calculations keeping the unit cell volume constant and varying the ratio and thus both the in-plane and out-of-plane lattice parameters. Our results suggest that while keeps its cubic character, this is not the case for and which prefer to crystallize in tetragonal -like lattice structures with sizable ratios. In this tetragonal structure both compounds are usual nonmagnetic metals loosing their unique properties. Our results suggest that the stability of the cubic structure should be confirmed for all novel Heusler compounds under study and should not be considered as given. The exact behavior of each compound is materials specific and cannot be easily predicted.
- Received 23 October 2020
- Revised 13 January 2021
- Accepted 2 February 2021
- Corrected 23 February 2021
DOI:https://doi.org/10.1103/PhysRevMaterials.5.024409
©2021 American Physical Society
Physics Subject Headings (PhySH)
Corrections
23 February 2021
Correction: The original Reference [72] contained partial misinformation that disabled proper linkage, which has been properly rendered now.