Abstract
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. Of 54 stable magnetic antiperovskites M3XZ (M = Cr, Mn, Fe, Co, and Ni; X = selected elements from Li to Bi except for noble gases and 4f rare-earth metals; and Z = C and N), 14 are found to exhibit the Γ4g/Γ5g (i.e., characterized by irreducible representations) antiferromagnetic magnetic configurations driven by frustrated exchange coupling and strong magnetocrystalline anisotropy. 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.
Highlights
IntroductionSmart materials like multiferroic materials with enhanced coupling between different degrees of freedom (e.g., mechanical, electronic, and magnetic) are promising for engineering devices for future applications such as sensors, transducers, memories, and spintronics[1,2,3]
Smart materials like multiferroic materials with enhanced coupling between different degrees of freedom are promising for engineering devices for future applications such as sensors, transducers, memories, and spintronics[1,2,3]
We carried out a systematic analysis of 14 cubic APV M3XZ compounds with noncollinear magnetic ground states, focusing on the magnetic properties driven by isotropic and anisotropic magnetostructural coupling
Summary
Smart materials like multiferroic materials with enhanced coupling between different degrees of freedom (e.g., mechanical, electronic, and magnetic) are promising for engineering devices for future applications such as sensors, transducers, memories, and spintronics[1,2,3]. Cubic antiperovskite (APV) compounds host the two most appealing aspects of multiferroics, e.g., magnetoelectric coupling and piezomagnetic effect (PME)[3,4]. In APV materials, the strong magnetoelectric coupling is achieved by combining piezoelectric and piezomagnetic heterostructure composites[5,6,7]. The PME in APVs can be attributed to the strong magnetostructural coupling, which manifests itself as giant negative thermal expansion (NTE)[10,11,12] and magnetocaloric/barocaloric effect[9,13,14,15,16,17]. Many Mn-based APV carbides go through a first-order magnetic phase transition and possess a large magnetocaloric effect[14,18]. The strong magnetostructural coupling in APVs is driven by the cubicto-cubic first-order transition wherein a change in the crystal volume brings about a change in the frustrated magnetic states. APVs have been investigated recently due to the presence of a treasury of multifunctionality such as superconductivity[19], thermoelectric[20], magnetostriction[21]
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