Robust Spin-Gapless Behavior in the Newly Discovered Half Heusler Compound MnPK

Spin gapless semiconductors have aroused high research interest since their discovery and a lot of effort has been exerted on their exploration, in terms of both theoretical calculation and experimental verification. Among different spin gapless materials, Heusler compounds stand out thanks to their high Curie temperature and highly diverse compositions. Especially, both theoretical and experimental studies have reported the presence of spin gapless properties in this kind of material. Recently, a new class of d⁰ - d Dirac half Heusler compound was introduced by Davatolhagh et al. and Dirac, and spin gapless semiconductivity has been successfully predicted in MnPK. To further expand the research in this direction, we conducted a systematical investigation on the spin gapless behavior of MnPK with both generalized gradient approximation (GGA) and GGA + Hubbard U methods under both uniform and tetragonal strain conditions by first principles calculation. Results show the spin gapless behavior in this material as revealed previously. Different Hubbard U values have been considered and they mainly affect the band structure in the spin-down channel while the spin gapless feature in the spin-up direction is maintained. The obtained lattice constant is very well consistent with a previous study. More importantly, it is found that the spin gapless property of MnPK shows good resistance for both uniform and tetragonal strains, and this robustness is very rare in the reported studies and can be extremely interesting and practical for the final end application. This study elaborates the electronic and magnetic properties of the half Heusler compound MnPK under uniform and tetragonal strain conditions, and the obtained results can give a very valuable reference for related research works, or even further motivate the experimental synthesis of the relative material.