Multifunctional Antiperovskites driven by Strong Magnetostructural Coupling

Based on density functional theory calculations, we elucidated the origin of multifunctional properties for cubic antiperovskites
with noncollinear magnetic ground states, which can be attributed to strong isotropic and anisotropic magnetostructural
coupling. 16 out of 54 stable magnetic antiperovskites M₃XZ (M = Cr, Mn, Fe, Co, and Ni; X = Li to Bi; and Z = C and N) are found to exhibit the Γ_4g/ Γ_5g antiferromagnetic magnetic configurations. Using the magnetic deformation as an effective proxy, the isotropic magnetostructural coupling is characterized, and it is observed that the paramagnetic state is critical to understand the experimentally observed negative thermal expansion and to predict the magnetocaloric performance. Moreover, the piezomagnetic and piezospintronic effects induced by biaxial strain are investigated. It is revealed that there is not a strong correlation between the induced magnetization and anomalous Hall conductivities by the imposed strain. Interestingly, the anomalous Hall/Nernst conductivities can be significantly tailored by the applied strain due to the fine-tuning of the Weyl points energies, leading to promising spintronic applications. Moreover, the anomalous Hall/Nernst conductivities of the ferromagnetic state is larger than the noncollinear state.