Chiral magnetism, lattice dynamics, and anomalous Hall conductivity in the novel VAuN antiferromagnetic antiperovskite
arXiv:2310.09616 · doi:10.1103/PhysRevMaterials.6.125003
Abstract
Antiferromagnetic antiperovskites, where magnetically active 3 metal cations are placed in the octahedral corners of a perovskite structure, are in the spotlight due to their intertwined magnetic structure and topological properties. Especially their anomalous Hall conductivity, which can be controlled by applied strain and/or electric field, makes them highly attractive in different electronic applications. Here, we present the study and theoretical understanding of a new antiperovskite compound that can offer enormous opportunities in a broad set of applications. Using first-principles calculations, we investigated the structure, lattice dynamics, noncollinear magnetic ordering, and electronic behavior in the Vanadium-based antiperovskite VAuN. We found an antiperovskite structure centered on N similar to the MnN family as the structural ground state. In such a phase, a \emph{Pmm} ground state was found in contrast to the \emph{Cmcm} post-antiperovskite layered structure, as in the VN, = Ga, Ge, As, and P. We studied the lattice dynamics and electronic properties, demonstrating its vibrational stability in the cubic structure and a chiral antiferromagnetic noncollinear ordering as a magnetic ground state. Finally, we found that the anomalous Hall conductivity, associated with the topological features induced by the magnetic symmetry, is = 291 Scm ( = 504 Scm). The latter is the largest reported in the antiferromagnetic antiperovskite family of compounds.
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